3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C14H12N2O3S2 — CID 136684025

IUPAC3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc3c(c(=O)[nH]2)CSC3)c1
InChIInChI=1S/C14H12N2O3S2/c17-12-10-6-20-7-11(10)15-14(16-12)21-5-8-2-1-3-9(4-8)13(18)19/h1-4H,5-7H2,(H,18,19)(H,15,16,17)
InChIKeyLONADXGBWCOJDJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.51
Rot. Bonds4

About 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 136684025) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID136684025
Molecular FormulaC14H12N2O3S2
Molecular Weight320.39 g/mol
Exact Mass320.03
IUPAC Name3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc3c(c(=O)[nH]2)CSC3)c1
InChIInChI=1S/C14H12N2O3S2/c17-12-10-6-20-7-11(10)15-14(16-12)21-5-8-2-1-3-9(4-8)13(18)19/h1-4H,5-7H2,(H,18,19)(H,15,16,17)
InChIKeyLONADXGBWCOJDJ-UHFFFAOYSA-N
XLogP2.51
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
2-[(3-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683810
2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684088
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28895719
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
2-[(2-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683788
N-benzyl-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683908
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136683862
2-[2-(4-ethylphenoxy)ethylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136684019
N-(3-acetylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136683975

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 136684025) is 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nc3c(c(=O)[nH]2)CSC3)c1.
What is the InChIKey of 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is LONADXGBWCOJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c17-12-10-6-20-7-11(10)15-14(16-12)21-5-8-2-1-3-9(4-8)13(18)19/h1-4H,5-7H2,(H,18,19)(H,15,16,17).
What are the key properties of 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136684025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).