3-{12-Oxo-7-thia-9,11-diazatricyclo[6.4.0.0?,?]dodeca-1(8),2(6),9-trien-10-yl}propanoic Acid - CAS 412962-43-7

Catalog:	BB066187
Product Name:	3-{12-Oxo-7-thia-9,11-diazatricyclo[6.4.0.0?,?]dodeca-1(8),2(6),9-trien-10-yl}propanoic Acid
CAS:	412962-43-7
Synonyms:	3-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoic acid; 3-(12-oxidanylidene-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid; 3-(12-Oxo-7-thia-9,11-diazatricyclo[6.4.0.0(2,6)]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid; 3-(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoic acid

Technical Data

IUPAC Name:	3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoic acid
Molecular Weight:	264.3
Molecular Formula:	C12H12N2O3S
Canonical SMILES:	C1CC2=C(C1)SC3=C2C(=O)NC(=N3)CCC(=O)O
InChI:	InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
InChI Key:	XKPJAYXICQQVTD-UHFFFAOYSA-N

Complexity:	424
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	264.05686342
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	264.05686342
Rotatable Bond Count:	3
Topological Polar Surface Area:	107Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8