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

C22H15N3O3S2 — CID 3651705

IUPAC4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESN#Cc1ccccc1CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H15N3O3S2/c23-11-16-3-1-2-4-17(16)13-30-22-24-18-9-10-29-19(18)20(26)25(22)12-14-5-7-15(8-6-14)21(27)28/h1-10H,12-13H2,(H,27,28)
InChIKeyUWWSCLNCHCROLL-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.37
Rot. Bonds6

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

4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 3651705) has the molecular formula C22H15N3O3S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID3651705
Molecular FormulaC22H15N3O3S2
Molecular Weight433.51 g/mol
Exact Mass433.06
IUPAC Name4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESN#Cc1ccccc1CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H15N3O3S2/c23-11-16-3-1-2-4-17(16)13-30-22-24-18-9-10-29-19(18)20(26)25(22)12-14-5-7-15(8-6-14)21(27)28/h1-10H,12-13H2,(H,27,28)
InChIKeyUWWSCLNCHCROLL-UHFFFAOYSA-N
XLogP4.37
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-Butyl-6-oxo-1-thiophen-2-ylmethyl-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10790071
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-[[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
4-{[2-{[2-(4-fluorophenyl)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl}cyclohexanecarboxylic acid
CID 3560088
4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4194547
4-{[2-{[(7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 4184357
4-[[2-[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 3651704
6-{4-Oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-3H,4H-thieno[3,2-D]pyrimidin-3-YL}hexanoic acid
CID 4230095

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 3651705) is 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is N#Cc1ccccc1CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is UWWSCLNCHCROLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S2/c23-11-16-3-1-2-4-17(16)13-30-22-24-18-9-10-29-19(18)20(26)25(22)12-14-5-7-15(8-6-14)21(27)28/h1-10H,12-13H2,(H,27,28).
What are the key properties of 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 433.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 3651705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).