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

C19H12N2O3S — CID 2095906

IUPAC4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H12N2O3S/c22-17-15-14(11-4-2-1-3-5-11)10-25-18(15)21-16(20-17)12-6-8-13(9-7-12)19(23)24/h1-10H,(H,23,24)(H,20,21,22)
InChIKeyYSLVSHXCUREOBY-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.02
Rot. Bonds3

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

4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid (PubChem CID 2095906) has the molecular formula C19H12N2O3S and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
PubChem CID2095906
Molecular FormulaC19H12N2O3S
Molecular Weight348.38 g/mol
Exact Mass348.06
IUPAC Name4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H12N2O3S/c22-17-15-14(11-4-2-1-3-5-11)10-25-18(15)21-16(20-17)12-6-8-13(9-7-12)19(23)24/h1-10H,(H,23,24)(H,20,21,22)
InChIKeyYSLVSHXCUREOBY-UHFFFAOYSA-N
XLogP4.02
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Hydroxyphenyl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 703281
4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
2-(4-Methylbenzamido)-4-phenylthiophene-3-carboxylic acid
CID 709222
4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
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
2-(4-Hydroxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 714750
Thieno(2,3-d)pyrimidin-4(1H)-one, 2,5-diphenyl-
CID 205779
4-[(5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 992628
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid?
The IUPAC name of 4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid (CID 2095906) is 4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid?
The canonical SMILES for 4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid is O=C(O)c1ccc(-c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid?
The InChIKey is YSLVSHXCUREOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3S/c22-17-15-14(11-4-2-1-3-5-11)10-25-18(15)21-16(20-17)12-6-8-13(9-7-12)19(23)24/h1-10H,(H,23,24)(H,20,21,22).
What are the key properties of 4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid?
4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid has a molecular weight of 348.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 2095906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).