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

C22H17N3O4S — CID 40842387

IUPAC3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCc1c(C(=O)Nc2ccccc2)sc2ncn(Cc3cccc(C(=O)O)c3)c(=O)c12
InChIInChI=1S/C22H17N3O4S/c1-13-17-20(30-18(13)19(26)24-16-8-3-2-4-9-16)23-12-25(21(17)27)11-14-6-5-7-15(10-14)22(28)29/h2-10,12H,11H2,1H3,(H,24,26)(H,28,29)
InChIKeyJCKQIAOQDJLYCE-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.77
Rot. Bonds5

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

3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 40842387) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID40842387
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCc1c(C(=O)Nc2ccccc2)sc2ncn(Cc3cccc(C(=O)O)c3)c(=O)c12
InChIInChI=1S/C22H17N3O4S/c1-13-17-20(30-18(13)19(26)24-16-8-3-2-4-9-16)23-12-25(21(17)27)11-14-6-5-7-15(10-14)22(28)29/h2-10,12H,11H2,1H3,(H,24,26)(H,28,29)
InChIKeyJCKQIAOQDJLYCE-UHFFFAOYSA-N
XLogP3.77
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 110499715
N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5046536
3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4199776
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842679
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874
3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20999347
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
3-[(3-fluorophenyl)methyl]-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5173991

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (CID 40842387) is 3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is Cc1c(C(=O)Nc2ccccc2)sc2ncn(Cc3cccc(C(=O)O)c3)c(=O)c12.
What is the InChIKey of 3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is JCKQIAOQDJLYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13-17-20(30-18(13)19(26)24-16-8-3-2-4-9-16)23-12-25(21(17)27)11-14-6-5-7-15(10-14)22(28)29/h2-10,12H,11H2,1H3,(H,24,26)(H,28,29).
What are the key properties of 3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 419.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 40842387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).