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

C22H18N2O3S — CID 1194670

IUPAC4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1
InChIInChI=1S/C22H18N2O3S/c1-2-14-3-7-16(8-4-14)18-12-28-20-19(18)21(25)24(13-23-20)11-15-5-9-17(10-6-15)22(26)27/h3-10,12-13H,2,11H2,1H3,(H,26,27)
InChIKeyRCIPQUOIDNLFNN-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.43
Rot. Bonds5

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

4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 1194670) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID1194670
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1
InChIInChI=1S/C22H18N2O3S/c1-2-14-3-7-16(8-4-14)18-12-28-20-19(18)21(25)24(13-23-20)11-15-5-9-17(10-6-15)22(26)27/h3-10,12-13H,2,11H2,1H3,(H,26,27)
InChIKeyRCIPQUOIDNLFNN-UHFFFAOYSA-N
XLogP4.43
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (CID 1194670) is 4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is CCc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1.
What is the InChIKey of 4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is RCIPQUOIDNLFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-2-14-3-7-16(8-4-14)18-12-28-20-19(18)21(25)24(13-23-20)11-15-5-9-17(10-6-15)22(26)27/h3-10,12-13H,2,11H2,1H3,(H,26,27).
What are the key properties of 4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 390.46 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 1194670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).