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

C16H14N2O3S2 — CID 28899485

IUPAC2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCCc1ccc(-c2csc3nc(SCC(=O)O)[nH]c(=O)c23)cc1
InChIInChI=1S/C16H14N2O3S2/c1-2-9-3-5-10(6-4-9)11-7-22-15-13(11)14(21)17-16(18-15)23-8-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyGOGAGZLIOJLPGN-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.39
Rot. Bonds5

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

2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 28899485) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID28899485
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCCc1ccc(-c2csc3nc(SCC(=O)O)[nH]c(=O)c23)cc1
InChIInChI=1S/C16H14N2O3S2/c1-2-9-3-5-10(6-4-9)11-7-22-15-13(11)14(21)17-16(18-15)23-8-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyGOGAGZLIOJLPGN-UHFFFAOYSA-N
XLogP3.39
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899537
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
2-[[5-(2-methoxy-5-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899557
4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575504
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839
2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868698
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid (CID 28899485) is 2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid is CCc1ccc(-c2csc3nc(SCC(=O)O)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is GOGAGZLIOJLPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-2-9-3-5-10(6-4-9)11-7-22-15-13(11)14(21)17-16(18-15)23-8-12(19)20/h3-7H,2,8H2,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28899485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).