Ethyl 4-[[1-Oxo-4-[(1,5,6,7-tetrahydro-4-oxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio]butyl]amino]benzoate - CAS 496028-91-2

Catalog:	BB066267
Product Name:	Ethyl 4-[[1-Oxo-4-[(1,5,6,7-tetrahydro-4-oxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio]butyl]amino]benzoate
CAS:	496028-91-2
Synonyms:	ethyl 4-({4-[(4-hydroxy-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoyl}amino)benzoate; ethyl 4-({4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoyl}amino)benzoate

Technical Data

IUPAC Name:	ethyl 4-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]butanoylamino]benzoate
Molecular Weight:	457.57
Molecular Formula:	C22H23N3O4S2
Canonical SMILES:	CCOC(=O)C1=CC=C(C=C1)NC(=O)CCCSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2
InChI:	InChI=1S/C22H23N3O4S2/c1-2-29-21(28)13-8-10-14(11-9-13)23-17(26)7-4-12-30-22-24-19(27)18-15-5-3-6-16(15)31-20(18)25-22/h8-11H,2-7,12H2,1H3,(H,23,26)(H,24,25,27)
InChI Key:	CKRPXJFZZVTMME-UHFFFAOYSA-N

Complexity:	724
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	457.11299857
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	457.11299857
Rotatable Bond Count:	9
Topological Polar Surface Area:	150Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7