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

C19H14N3O4S2- — CID 7112155

IUPAC2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESN#Cc1c(N2C(=O)C[C@@H](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)/p-1/t14-/m1/s1
InChIKeyUHHLWZKOHKGYSN-CQSZACIVSA-M
MW412.47 g/mol
LogP1.68
Rot. Bonds4

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

2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (PubChem CID 7112155) has the molecular formula C19H14N3O4S2- and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
PubChem CID7112155
Molecular FormulaC19H14N3O4S2-
Molecular Weight412.47 g/mol
Exact Mass412.04
IUPAC Name2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESN#Cc1c(N2C(=O)C[C@@H](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)/p-1/t14-/m1/s1
InChIKeyUHHLWZKOHKGYSN-CQSZACIVSA-M
XLogP1.68
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

2-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167
2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 6958772
2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 5054250
2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 3502219
2-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 7393505
(6S)-2-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98470321
2-[(1S,2R,3R,7R,8R,9R,10S,14S)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301205
2-[(1R,2R,3R,7R,8R,9R,10S,14R)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301202
2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2225755
2-[[4-[(3S)-1-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99130100
2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 19058038
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7060641

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (CID 7112155) is 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is N#Cc1c(N2C(=O)C[C@@H](Sc3ncccc3C(=O)[O-])C2=O)sc2c1CCCC2.
What is the InChIKey of 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is UHHLWZKOHKGYSN-CQSZACIVSA-M. 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)/p-1/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 7112155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).