(6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C14H16N2OS — CID 730367

IUPAC(6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@H]1CCc2c(sc(N3CCCC3=O)c2C#N)C1
InChIInChI=1S/C14H16N2OS/c1-9-4-5-10-11(8-15)14(18-12(10)7-9)16-6-2-3-13(16)17/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyKWZIUPIGQMMDKM-VIFPVBQESA-N
MW260.36 g/mol
LogP2.87
Rot. Bonds1

About (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 730367) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID730367
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@H]1CCc2c(sc(N3CCCC3=O)c2C#N)C1
InChIInChI=1S/C14H16N2OS/c1-9-4-5-10-11(8-15)14(18-12(10)7-9)16-6-2-3-13(16)17/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyKWZIUPIGQMMDKM-VIFPVBQESA-N
XLogP2.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-oxopyrrolidin-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 4287554
(6R)-6-methyl-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 9100406
3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
(6S)-2-(1,3-dioxo-5-phenoxyisoindol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1044682
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 61266643
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 168505887
(5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 41248957
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide
CID 110882819
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168502566
[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682883
1-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxamide
CID 65465141

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 730367) is (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C[C@H]1CCc2c(sc(N3CCCC3=O)c2C#N)C1.
What is the InChIKey of (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is KWZIUPIGQMMDKM-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9-4-5-10-11(8-15)14(18-12(10)7-9)16-6-2-3-13(16)17/h9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 260.36 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-2-(2-oxopyrrolidin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 730367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).