3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide

C16H17ClN2OS — CID 5331386

IUPAC3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide
SMILESCC1CCCC/C1=N/NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2OS/c1-10-6-2-4-8-12(10)18-19-16(20)15-14(17)11-7-3-5-9-13(11)21-15/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,19,20)/b18-12-
InChIKeyANQSBXVPHRZJRQ-PDGQHHTCSA-N
MW320.84 g/mol
LogP4.85
Rot. Bonds2

About 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide (PubChem CID 5331386) has the molecular formula C16H17ClN2OS and a molecular weight of 320.84 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide
PubChem CID5331386
Molecular FormulaC16H17ClN2OS
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide
SMILESCC1CCCC/C1=N/NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2OS/c1-10-6-2-4-8-12(10)18-19-16(20)15-14(17)11-7-3-5-9-13(11)21-15/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,19,20)/b18-12-
InChIKeyANQSBXVPHRZJRQ-PDGQHHTCSA-N
XLogP4.85
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide (CID 5331386) is 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide is CC1CCCC/C1=N/NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is ANQSBXVPHRZJRQ-PDGQHHTCSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-10-6-2-4-8-12(10)18-19-16(20)15-14(17)11-7-3-5-9-13(11)21-15/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,19,20)/b18-12-.
What are the key properties of 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 320.84 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-(2-methylcyclohexylidene)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5331386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).