[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate

C13H17N3O2S — CID 143626225

IUPAC[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@H]1CCc2c(sc(NC)c2C#N)C1
InChIInChI=1S/C13H17N3O2S/c1-15-12-10(6-14)9-4-3-8(5-11(9)19-12)7-18-13(17)16-2/h8,15H,3-5,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyNCGDOMCOVNFXKI-QMMMGPOBSA-N
MW279.36 g/mol
LogP2.12
Rot. Bonds3

About [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate

[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate (PubChem CID 143626225) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
PubChem CID143626225
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@H]1CCc2c(sc(NC)c2C#N)C1
InChIInChI=1S/C13H17N3O2S/c1-15-12-10(6-14)9-4-3-8(5-11(9)19-12)7-18-13(17)16-2/h8,15H,3-5,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyNCGDOMCOVNFXKI-QMMMGPOBSA-N
XLogP2.12
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate 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-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate
CID 58152454
N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
CID 58152366
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
6-tert-butyl-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 91679978
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
CID 58152431
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate
CID 66944234
trans-(1S,2S)-2-[[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1222680
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate
CID 66944300
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
CID 66944185
6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)
CID 58152430
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635

Frequently Asked Questions

What is the IUPAC name of [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate?
The IUPAC name of [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate (CID 143626225) is [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate.
What is the SMILES notation for [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate?
The canonical SMILES for [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate is CNC(=O)OC[C@H]1CCc2c(sc(NC)c2C#N)C1.
What is the InChIKey of [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate?
The InChIKey is NCGDOMCOVNFXKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15-12-10(6-14)9-4-3-8(5-11(9)19-12)7-18-13(17)16-2/h8,15H,3-5,7H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate?
[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate has a molecular weight of 279.36 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate is sourced from PubChem (CID 143626225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).