2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid

C15H11ClN2O3S2 — CID 28899537

IUPAC2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2csc3nc(SCC(=O)O)[nH]c(=O)c23)ccc1Cl
InChIInChI=1S/C15H11ClN2O3S2/c1-7-4-8(2-3-10(7)16)9-5-22-14-12(9)13(21)17-15(18-14)23-6-11(19)20/h2-5H,6H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyCNLAPCFLJVCQSP-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.79
Rot. Bonds4

About 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid

2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 28899537) has the molecular formula C15H11ClN2O3S2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID28899537
Molecular FormulaC15H11ClN2O3S2
Molecular Weight366.85 g/mol
Exact Mass365.99
IUPAC Name2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2csc3nc(SCC(=O)O)[nH]c(=O)c23)ccc1Cl
InChIInChI=1S/C15H11ClN2O3S2/c1-7-4-8(2-3-10(7)16)9-5-22-14-12(9)13(21)17-15(18-14)23-6-11(19)20/h2-5H,6H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyCNLAPCFLJVCQSP-UHFFFAOYSA-N
XLogP3.79
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899557
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2075669
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411923
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
N-(4-chloro-2-methylphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40915094
3-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoic acid
CID 28900696
N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid (CID 28899537) is 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid is Cc1cc(-c2csc3nc(SCC(=O)O)[nH]c(=O)c23)ccc1Cl.
What is the InChIKey of 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is CNLAPCFLJVCQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S2/c1-7-4-8(2-3-10(7)16)9-5-22-14-12(9)13(21)17-15(18-14)23-6-11(19)20/h2-5H,6H2,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 366.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28899537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).