2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C17H14N2O5S2 — CID 2144615

IUPAC2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1ccc(CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C17H14N2O5S2/c1-8-11-13(20)18-17(19-14(11)26-12(8)15(21)22)25-7-9-3-5-10(6-4-9)16(23)24-2/h3-6H,7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyKNBUNOSCNAVNTI-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.07
Rot. Bonds5

About 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2144615) has the molecular formula C17H14N2O5S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2144615
Molecular FormulaC17H14N2O5S2
Molecular Weight390.44 g/mol
Exact Mass390.03
IUPAC Name2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1ccc(CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C17H14N2O5S2/c1-8-11-13(20)18-17(19-14(11)26-12(8)15(21)22)25-7-9-3-5-10(6-4-9)16(23)24-2/h3-6H,7H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyKNBUNOSCNAVNTI-UHFFFAOYSA-N
XLogP3.07
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
Methyl 3-amino-5-methyl-2-[(2-methylbenzyl)thio]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 4420118
Methyl 3-amino-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4420122
2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2121598
2-((2-((4-(Ethoxycarbonyl)phenyl)amino)-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2958319
6-Ethyl-6-methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimid in-4-one
CID 4617100
ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2398123
4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 71747651
Methyl 4-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}benzoate
CID 1042655
methyl 2-(benzoyloxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16389206
Methyl 4-[[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]methyl]benzoate
CID 17545422
Methyl 4-[(3-methyl-4-oxo-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidi n-2-ylthio)methyl]benzoate
CID 1144748

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2144615) is 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is COC(=O)c1ccc(CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is KNBUNOSCNAVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S2/c1-8-11-13(20)18-17(19-14(11)26-12(8)15(21)22)25-7-9-3-5-10(6-4-9)16(23)24-2/h3-6H,7H2,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycarbonylphenyl)methylsulfanyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2144615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).