2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C20H18N2O6S2 — CID 2938096

IUPAC2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)c1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc2c1CCCC2
InChIInChI=1S/C20H18N2O6S2/c1-28-20(27)15-10-5-2-3-7-12(10)30-18(15)22-14(23)9-13(17(22)24)29-16-11(19(25)26)6-4-8-21-16/h4,6,8,13H,2-3,5,7,9H2,1H3,(H,25,26)
InChIKeyCBDKWRIEAZFUJT-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.93
Rot. Bonds5

About 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2938096) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2938096
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Name2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCOC(=O)c1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc2c1CCCC2
InChIInChI=1S/C20H18N2O6S2/c1-28-20(27)15-10-5-2-3-7-12(10)30-18(15)22-14(23)9-13(17(22)24)29-16-11(19(25)26)6-4-8-21-16/h4,6,8,13H,2-3,5,7,9H2,1H3,(H,25,26)
InChIKeyCBDKWRIEAZFUJT-UHFFFAOYSA-N
XLogP2.93
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid with MolForge

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Related Compounds

2-({1-[3-(Ethoxycarbonyl)-5-ethyl-2-thienyl]-2,5-dioxo-3-pyrrolidinyl}thio)nicotinic acid
CID 2939423
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
2-({1-[3-(Methoxycarbonyl)-4,5-dimethylthiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2939723
2-([1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]thio)nicotinic acid
CID 2986258
2-[(2,5-Dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 2879378
2-((1-Benzyl-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 2879387
2-((2,5-Dioxo-1-phenethylpyrrolidin-3-yl)thio)nicotinic acid
CID 2971670
US9604977, Example 234
CID 118158654
(1,3-Dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
2-((1-(4-(Dimethylamino)phenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 3502221
Ethyl 2-(isonicotinoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 719354

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2938096) is 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is COC(=O)c1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc2c1CCCC2.
What is the InChIKey of 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is CBDKWRIEAZFUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S2/c1-28-20(27)15-10-5-2-3-7-12(10)30-18(15)22-14(23)9-13(17(22)24)29-16-11(19(25)26)6-4-8-21-16/h4,6,8,13H,2-3,5,7,9H2,1H3,(H,25,26).
What are the key properties of 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2938096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).