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

C20H13ClN2O3S — CID 7729554

IUPAC3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c1
InChIInChI=1S/C20H13ClN2O3S/c21-15-6-4-13(5-7-15)16-10-27-18-17(16)19(24)23(11-22-18)9-12-2-1-3-14(8-12)20(25)26/h1-8,10-11H,9H2,(H,25,26)
InChIKeyIJMABIAOCONFJG-UHFFFAOYSA-N
MW396.86 g/mol
LogP4.52
Rot. Bonds4

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

3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 7729554) has the molecular formula C20H13ClN2O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID7729554
Molecular FormulaC20H13ClN2O3S
Molecular Weight396.86 g/mol
Exact Mass396.03
IUPAC Name3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c1
InChIInChI=1S/C20H13ClN2O3S/c21-15-6-4-13(5-7-15)16-10-27-18-17(16)19(24)23(11-22-18)9-12-2-1-3-14(8-12)20(25)26/h1-8,10-11H,9H2,(H,25,26)
InChIKeyIJMABIAOCONFJG-UHFFFAOYSA-N
XLogP4.52
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673679
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842415
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41040835
3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2076427
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205
5-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18099654
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (CID 7729554) is 3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is IJMABIAOCONFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3S/c21-15-6-4-13(5-7-15)16-10-27-18-17(16)19(24)23(11-22-18)9-12-2-1-3-14(8-12)20(25)26/h1-8,10-11H,9H2,(H,25,26).
What are the key properties of 3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 396.86 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 7729554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).