N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide

C12H10N2OS — CID 115172418

IUPACN-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
SMILESCN(Cc1csc2ccccc12)C(=O)C#N
InChIInChI=1S/C12H10N2OS/c1-14(12(15)6-13)7-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,7H2,1H3
InChIKeyPFPSSQJPQZGITR-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.38
Rot. Bonds2

About N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide

N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide (PubChem CID 115172418) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
PubChem CID115172418
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
SMILESCN(Cc1csc2ccccc12)C(=O)C#N
InChIInChI=1S/C12H10N2OS/c1-14(12(15)6-13)7-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,7H2,1H3
InChIKeyPFPSSQJPQZGITR-UHFFFAOYSA-N
XLogP2.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide
CID 115172721
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
N-(1-benzothiophen-3-ylmethyl)-N,4-dimethylpentanamide
CID 86990643
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672892
4-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559866
1-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 119281546
2-amino-N-(1-benzothiophen-3-ylmethyl)-N-methyl-4-methylsulfonylbutanamide
CID 119956414

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide (CID 115172418) is N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide is CN(Cc1csc2ccccc12)C(=O)C#N.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide?
The InChIKey is PFPSSQJPQZGITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-14(12(15)6-13)7-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,7H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide?
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide has a molecular weight of 230.29 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide is sourced from PubChem (CID 115172418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).