3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid

C16H14N2O3S2 — CID 23411399

IUPAC3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1sc2nc(SCCC(=O)O)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C16H14N2O3S2/c1-9-12(10-5-3-2-4-6-10)13-14(21)17-16(18-15(13)23-9)22-8-7-11(19)20/h2-6H,7-8H2,1H3,(H,19,20)(H,17,18,21)
InChIKeySFXYMXPIMZJCHL-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.53
Rot. Bonds5

About 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid

3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 23411399) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID23411399
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1sc2nc(SCCC(=O)O)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C16H14N2O3S2/c1-9-12(10-5-3-2-4-6-10)13-14(21)17-16(18-15(13)23-9)22-8-7-11(19)20/h2-6H,7-8H2,1H3,(H,19,20)(H,17,18,21)
InChIKeySFXYMXPIMZJCHL-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309628
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575452
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575451
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899460
6-methyl-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575464
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 44639673
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42893228
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575454

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid (CID 23411399) is 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid is Cc1sc2nc(SCCC(=O)O)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is SFXYMXPIMZJCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-9-12(10-5-3-2-4-6-10)13-14(21)17-16(18-15(13)23-9)22-8-7-11(19)20/h2-6H,7-8H2,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 23411399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).