2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile

C12H13NOS — CID 130815448

IUPAC2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
SMILESCC(C#N)C(=O)c1csc2c1CCCC2
InChIInChI=1S/C12H13NOS/c1-8(6-13)12(14)10-7-15-11-5-3-2-4-9(10)11/h7-8H,2-5H2,1H3
InChIKeyVTTPUISSFFMKGZ-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.97
Rot. Bonds2

About 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile

2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile (PubChem CID 130815448) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
PubChem CID130815448
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
SMILESCC(C#N)C(=O)c1csc2c1CCCC2
InChIInChI=1S/C12H13NOS/c1-8(6-13)12(14)10-7-15-11-5-3-2-4-9(10)11/h7-8H,2-5H2,1H3
InChIKeyVTTPUISSFFMKGZ-UHFFFAOYSA-N
XLogP2.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile
CID 97059088
4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 13308348
N-(3-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43016539
N-(2-hydroxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55060823
[(2R)-1-amino-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835295
3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 86782777
N-[(2R)-1-hydroxybutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 93041473
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2669652
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43394066
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
N-[1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262669
N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile?
The IUPAC name of 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile (CID 130815448) is 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile is CC(C#N)C(=O)c1csc2c1CCCC2.
What is the InChIKey of 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile?
The InChIKey is VTTPUISSFFMKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-8(6-13)12(14)10-7-15-11-5-3-2-4-9(10)11/h7-8H,2-5H2,1H3.
What are the key properties of 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile?
2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile has a molecular weight of 219.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propanenitrile is sourced from PubChem (CID 130815448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).