3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide

C18H11Cl2FN2OS — CID 2402828

IUPAC3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
SMILESN#CCCN(C(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccccc1F
InChIInChI=1S/C18H11Cl2FN2OS/c19-11-6-7-12-15(10-11)25-17(16(12)20)18(24)23(9-3-8-22)14-5-2-1-4-13(14)21/h1-2,4-7,10H,3,9H2
InChIKeyIXPCUDHMFUPPGH-UHFFFAOYSA-N
MW393.27 g/mol
LogP5.91
Rot. Bonds4

About 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 2402828) has the molecular formula C18H11Cl2FN2OS and a molecular weight of 393.27 g/mol. Its IUPAC name is 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
PubChem CID2402828
Molecular FormulaC18H11Cl2FN2OS
Molecular Weight393.27 g/mol
Exact Mass392.00
IUPAC Name3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
SMILESN#CCCN(C(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccccc1F
InChIInChI=1S/C18H11Cl2FN2OS/c19-11-6-7-12-15(10-11)25-17(16(12)20)18(24)23(9-3-8-22)14-5-2-1-4-13(14)21/h1-2,4-7,10H,3,9H2
InChIKeyIXPCUDHMFUPPGH-UHFFFAOYSA-N
XLogP5.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.27
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide (CID 2402828) is 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide is N#CCCN(C(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccccc1F.
What is the InChIKey of 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is IXPCUDHMFUPPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN2OS/c19-11-6-7-12-15(10-11)25-17(16(12)20)18(24)23(9-3-8-22)14-5-2-1-4-13(14)21/h1-2,4-7,10H,3,9H2.
What are the key properties of 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 393.27 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2402828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).