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

C15H11FN2O3S2 — CID 28899460

IUPAC2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1sc2nc(SCC(=O)O)[nH]c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C15H11FN2O3S2/c1-7-11(8-2-4-9(16)5-3-8)12-13(21)17-15(18-14(12)23-7)22-6-10(19)20/h2-5H,6H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyWFAAOLSHWDQING-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.28
Rot. Bonds4

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

2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 28899460) has the molecular formula C15H11FN2O3S2 and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID28899460
Molecular FormulaC15H11FN2O3S2
Molecular Weight350.40 g/mol
Exact Mass350.02
IUPAC Name2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1sc2nc(SCC(=O)O)[nH]c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C15H11FN2O3S2/c1-7-11(8-2-4-9(16)5-3-8)12-13(21)17-15(18-14(12)23-7)22-6-10(19)20/h2-5H,6H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyWFAAOLSHWDQING-UHFFFAOYSA-N
XLogP3.28
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530534
N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7599166
butyl 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18269676
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
2-[[5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899562
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
cyclohexyl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575434
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27572481
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid (CID 28899460) is 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid is Cc1sc2nc(SCC(=O)O)[nH]c(=O)c2c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is WFAAOLSHWDQING-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S2/c1-7-11(8-2-4-9(16)5-3-8)12-13(21)17-15(18-14(12)23-7)22-6-10(19)20/h2-5H,6H2,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 350.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28899460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).