4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid

C15H12N2O3S — CID 71747651

IUPAC4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
SMILESCc1sc2nc(-c3ccc(C(=O)O)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H12N2O3S/c1-7-8(2)21-14-11(7)13(18)16-12(17-14)9-3-5-10(6-4-9)15(19)20/h3-6H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyNMJNMOGRIHDHRO-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.97
Rot. Bonds2

About 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid

4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid (PubChem CID 71747651) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
PubChem CID71747651
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
SMILESCc1sc2nc(-c3ccc(C(=O)O)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H12N2O3S/c1-7-8(2)21-14-11(7)13(18)16-12(17-14)9-3-5-10(6-4-9)15(19)20/h3-6H,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyNMJNMOGRIHDHRO-UHFFFAOYSA-N
XLogP2.97
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
CID 2095906
4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217943
2-(4-Hydroxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one
CID 136120383
4-[(E)-2-cyano-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzoic acid
CID 6144007
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
4-(4-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 23911461
2-{[4-(Methoxycarbonyl)benzyl]sulfanyl}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2144615
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 724907
4-({11-Methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-4-yl}methyl)benzoic acid
CID 2937751
4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid
CID 6055068

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid?
The IUPAC name of 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid (CID 71747651) is 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid?
The canonical SMILES for 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid is Cc1sc2nc(-c3ccc(C(=O)O)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid?
The InChIKey is NMJNMOGRIHDHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-7-8(2)21-14-11(7)13(18)16-12(17-14)9-3-5-10(6-4-9)15(19)20/h3-6H,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid?
4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 71747651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).