3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide

C13H8ClN3OS — CID 1080676

IUPAC3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H8ClN3OS/c14-11-9-3-1-2-4-10(9)19-12(11)13(18)17(7-5-15)8-6-16/h1-4H,7-8H2
InChIKeyOVSDREMGVUTFJA-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.04
Rot. Bonds3

About 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide

3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide (PubChem CID 1080676) has the molecular formula C13H8ClN3OS and a molecular weight of 289.75 g/mol. Its IUPAC name is 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
PubChem CID1080676
Molecular FormulaC13H8ClN3OS
Molecular Weight289.75 g/mol
Exact Mass289.01
IUPAC Name3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H8ClN3OS/c14-11-9-3-1-2-4-10(9)19-12(11)13(18)17(7-5-15)8-6-16/h1-4H,7-8H2
InChIKeyOVSDREMGVUTFJA-UHFFFAOYSA-N
XLogP3.04
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide (CID 1080676) is 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide is N#CCN(CC#N)C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is OVSDREMGVUTFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3OS/c14-11-9-3-1-2-4-10(9)19-12(11)13(18)17(7-5-15)8-6-16/h1-4H,7-8H2.
What are the key properties of 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 289.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1080676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).