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

C19H15N3O4S2 — CID 4290681

IUPAC2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESN#Cc1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc2c1CCCC2
InChIInChI=1S/C19H15N3O4S2/c20-9-12-10-4-1-2-6-13(10)28-18(12)22-15(23)8-14(17(22)24)27-16-11(19(25)26)5-3-7-21-16/h3,5,7,14H,1-2,4,6,8H2,(H,25,26)
InChIKeyUHHLWZKOHKGYSN-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.02
Rot. Bonds4

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

2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 4290681) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID4290681
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESN#Cc1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc2c1CCCC2
InChIInChI=1S/C19H15N3O4S2/c20-9-12-10-4-1-2-6-13(10)28-18(12)22-15(23)8-14(17(22)24)27-16-11(19(25)26)5-3-7-21-16/h3,5,7,14H,1-2,4,6,8H2,(H,25,26)
InChIKeyUHHLWZKOHKGYSN-UHFFFAOYSA-N
XLogP3.02
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid
CID 2973800
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
2-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-nicotinic acid
CID 644588
2-({2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2873767
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-Cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 2385170
2-[(2,5-Dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 2879378
2-[(1-Butyl-2,5-dioxo-3-pyrrolidinyl)sulfanyl]nicotinic acid
CID 2937327
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-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-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 4290681) is 2-[1-(3-cyano-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-cyano-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-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is N#Cc1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc2c1CCCC2.
What is the InChIKey of 2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is UHHLWZKOHKGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c20-9-12-10-4-1-2-6-13(10)28-18(12)22-15(23)8-14(17(22)24)27-16-11(19(25)26)5-3-7-21-16/h3,5,7,14H,1-2,4,6,8H2,(H,25,26).
What are the key properties of 2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 4290681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).