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

C17H15ClN2O3S — CID 28898789

IUPAC2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCc1nc2scc(-c3ccc(Cl)c(C)c3)c2c(=O)n1CC(=O)O
InChIInChI=1S/C17H15ClN2O3S/c1-3-13-19-16-15(17(23)20(13)7-14(21)22)11(8-24-16)10-4-5-12(18)9(2)6-10/h4-6,8H,3,7H2,1-2H3,(H,21,22)
InChIKeyVTKCYTAIXKBIOD-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.73
Rot. Bonds4

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

2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (PubChem CID 28898789) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
PubChem CID28898789
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
SMILESCCc1nc2scc(-c3ccc(Cl)c(C)c3)c2c(=O)n1CC(=O)O
InChIInChI=1S/C17H15ClN2O3S/c1-3-13-19-16-15(17(23)20(13)7-14(21)22)11(8-24-16)10-4-5-12(18)9(2)6-10/h4-6,8H,3,7H2,1-2H3,(H,21,22)
InChIKeyVTKCYTAIXKBIOD-UHFFFAOYSA-N
XLogP3.73
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898786
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899617
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899537
2-[5-(4-chloro-3-methylphenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898384
2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 949424
2-[5-(3-methoxyphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898919
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896683
2-(4-oxo-2,5-diphenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898547
3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900144
2-(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 2513473

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid (CID 28898789) is 2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is CCc1nc2scc(-c3ccc(Cl)c(C)c3)c2c(=O)n1CC(=O)O.
What is the InChIKey of 2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
The InChIKey is VTKCYTAIXKBIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-3-13-19-16-15(17(23)20(13)7-14(21)22)11(8-24-16)10-4-5-12(18)9(2)6-10/h4-6,8H,3,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid?
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid has a molecular weight of 362.84 g/mol, XLogP of 3.73, 4 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)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 28898789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).