N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide

C13H12N2OS — CID 115172721

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide
SMILESCN(CCc1csc2ccccc12)C(=O)C#N
InChIInChI=1S/C13H12N2OS/c1-15(13(16)8-14)7-6-10-9-17-12-5-3-2-4-11(10)12/h2-5,9H,6-7H2,1H3
InChIKeyNDSLBTSFCCZESC-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.43
Rot. Bonds3

About N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide

N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide (PubChem CID 115172721) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide
PubChem CID115172721
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide
SMILESCN(CCc1csc2ccccc12)C(=O)C#N
InChIInChI=1S/C13H12N2OS/c1-15(13(16)8-14)7-6-10-9-17-12-5-3-2-4-11(10)12/h2-5,9H,6-7H2,1H3
InChIKeyNDSLBTSFCCZESC-UHFFFAOYSA-N
XLogP2.43
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.43
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-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
2-(1-benzothiophen-3-yl)ethyl-methylcyanamide
CID 117043578
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116847650
1-N-[2-(1-benzothiophen-3-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136311
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
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
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659
3-[2-(1-benzothiophen-3-yl)ethyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
CID 75425910

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide (CID 115172721) is N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide is CN(CCc1csc2ccccc12)C(=O)C#N.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide?
The InChIKey is NDSLBTSFCCZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-15(13(16)8-14)7-6-10-9-17-12-5-3-2-4-11(10)12/h2-5,9H,6-7H2,1H3.
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide has a molecular weight of 244.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyano-N-methylformamide is sourced from PubChem (CID 115172721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).