3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C16H14N2O3S2 — CID 28895719

IUPAC3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCCc1cc2c(=O)[nH]c(SCc3cccc(C(=O)O)c3)nc2s1
InChIInChI=1S/C16H14N2O3S2/c1-2-11-7-12-13(19)17-16(18-14(12)23-11)22-8-9-4-3-5-10(6-9)15(20)21/h3-7H,2,8H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyQPPQGYCFBPWTBL-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.54
Rot. Bonds5

About 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 28895719) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID28895719
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCCc1cc2c(=O)[nH]c(SCc3cccc(C(=O)O)c3)nc2s1
InChIInChI=1S/C16H14N2O3S2/c1-2-11-7-12-13(19)17-16(18-14(12)23-11)22-8-9-4-3-5-10(6-9)15(20)21/h3-7H,2,8H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyQPPQGYCFBPWTBL-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

6-ethyl-2-propylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46863185
3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136684025
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
2-(2-amino-2-ethylbutyl)sulfanyl-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 94751732
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146503
ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575612
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146862
2-(2,6-difluorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889445
methyl 6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 18516114
2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93213420

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 28895719) is 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is CCc1cc2c(=O)[nH]c(SCc3cccc(C(=O)O)c3)nc2s1.
What is the InChIKey of 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is QPPQGYCFBPWTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-2-11-7-12-13(19)17-16(18-14(12)23-11)22-8-9-4-3-5-10(6-9)15(20)21/h3-7H,2,8H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 28895719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).