2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid

C15H11ClN2O3S — CID 28899617

IUPAC2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCc1cc(-c2csc3ncn(CC(=O)O)c(=O)c23)ccc1Cl
InChIInChI=1S/C15H11ClN2O3S/c1-8-4-9(2-3-11(8)16)10-6-22-14-13(10)15(21)18(7-17-14)5-12(19)20/h2-4,6-7H,5H2,1H3,(H,19,20)
InChIKeyWCVHJDFIXLPDTD-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.17
Rot. Bonds3

About 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid

2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 28899617) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID28899617
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCc1cc(-c2csc3ncn(CC(=O)O)c(=O)c23)ccc1Cl
InChIInChI=1S/C15H11ClN2O3S/c1-8-4-9(2-3-11(8)16)10-6-22-14-13(10)15(21)18(7-17-14)5-12(19)20/h2-4,6-7H,5H2,1H3,(H,19,20)
InChIKeyWCVHJDFIXLPDTD-UHFFFAOYSA-N
XLogP3.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40859825
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 20999134
3-amino-5-(4-chloro-3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 159705168
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8006059
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7595329
N-(3-chloro-4-methylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 29110315
5-(3,4-dimethylphenyl)-3-(2-imino-4-methylpent-3-enyl)thieno[2,3-d]pyrimidin-4-one
CID 145141589
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40883398
N-(2,3-dimethylphenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595303

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 28899617) is 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is Cc1cc(-c2csc3ncn(CC(=O)O)c(=O)c23)ccc1Cl.
What is the InChIKey of 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is WCVHJDFIXLPDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c1-8-4-9(2-3-11(8)16)10-6-22-14-13(10)15(21)18(7-17-14)5-12(19)20/h2-4,6-7H,5H2,1H3,(H,19,20).
What are the key properties of 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 334.78 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 28899617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).