4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

C22H18N2O3S — CID 992628

IUPAC4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1C
InChIInChI=1S/C22H18N2O3S/c1-13-3-6-17(9-14(13)2)18-11-28-20-19(18)21(25)24(12-23-20)10-15-4-7-16(8-5-15)22(26)27/h3-9,11-12H,10H2,1-2H3,(H,26,27)
InChIKeyCMMPHNYHLSDYIM-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.49
Rot. Bonds4

About 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 992628) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID992628
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1C
InChIInChI=1S/C22H18N2O3S/c1-13-3-6-17(9-14(13)2)18-11-28-20-19(18)21(25)24(12-23-20)10-15-4-7-16(8-5-15)22(26)27/h3-9,11-12H,10H2,1-2H3,(H,26,27)
InChIKeyCMMPHNYHLSDYIM-UHFFFAOYSA-N
XLogP4.49
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

Spl-334
CID 3651705
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
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid
CID 733672
4''-(4-Butyl-6-oxo-1-thiophen-2-ylmethyl-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10790071
2-[[4-Butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
CID 10815730
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
4-[[2-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184355
4-[[4-Oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189659
5-(3,4-Dimethyl-phenyl)-3-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2792005
[5-(3,4-Dimethyl-phenyl)-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-acetic acid
CID 2792006

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (CID 992628) is 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is Cc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1C.
What is the InChIKey of 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is CMMPHNYHLSDYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-13-3-6-17(9-14(13)2)18-11-28-20-19(18)21(25)24(12-23-20)10-15-4-7-16(8-5-15)22(26)27/h3-9,11-12H,10H2,1-2H3,(H,26,27).
What are the key properties of 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 390.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 992628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).