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

C16H14N2O4S2 — CID 28899557

IUPAC2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C)cc1-c1csc2nc(SCC(=O)O)[nH]c(=O)c12
InChIInChI=1S/C16H14N2O4S2/c1-8-3-4-11(22-2)9(5-8)10-6-23-15-13(10)14(21)17-16(18-15)24-7-12(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,17,18,21)
InChIKeyUIKVJHBVKNUREI-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.15
Rot. Bonds5

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

2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 28899557) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID28899557
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCOc1ccc(C)cc1-c1csc2nc(SCC(=O)O)[nH]c(=O)c12
InChIInChI=1S/C16H14N2O4S2/c1-8-3-4-11(22-2)9(5-8)10-6-23-15-13(10)14(21)17-16(18-15)24-7-12(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,17,18,21)
InChIKeyUIKVJHBVKNUREI-UHFFFAOYSA-N
XLogP3.15
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899562
2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899537
3-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoic acid
CID 28900696
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
2-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxy-5-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890011
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
5-(2-methoxy-5-methylphenyl)-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889030
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
N-(2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861410
N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171575

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid (CID 28899557) is 2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid is COc1ccc(C)cc1-c1csc2nc(SCC(=O)O)[nH]c(=O)c12.
What is the InChIKey of 2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is UIKVJHBVKNUREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-8-3-4-11(22-2)9(5-8)10-6-23-15-13(10)14(21)17-16(18-15)24-7-12(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,17,18,21).
What are the key properties of 2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 362.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28899557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).