3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide

C15H17ClN2OS — CID 6008043

IUPAC3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCCC/C(C)=N\NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H17ClN2OS/c1-3-4-7-10(2)17-18-15(19)14-13(16)11-8-5-6-9-12(11)20-14/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b17-10-
InChIKeyOGCUHOWMTKCJDU-YVLHZVERSA-N
MW308.83 g/mol
LogP4.85
Rot. Bonds5

About 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6008043) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6008043
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCCC/C(C)=N\NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H17ClN2OS/c1-3-4-7-10(2)17-18-15(19)14-13(16)11-8-5-6-9-12(11)20-14/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b17-10-
InChIKeyOGCUHOWMTKCJDU-YVLHZVERSA-N
XLogP4.85
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
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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Related Compounds

3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685326
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178
3-chloro-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 136774411
3-chloro-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 135588909
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[(Z)-1-pyridin-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032250
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
3-chloro-N-[(E)-(2-methyl-1-phenylpropylidene)amino]-1-benzothiophene-2-carboxamide
CID 6103711
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide (CID 6008043) is 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide is CCCC/C(C)=N\NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is OGCUHOWMTKCJDU-YVLHZVERSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-3-4-7-10(2)17-18-15(19)14-13(16)11-8-5-6-9-12(11)20-14/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b17-10-.
What are the key properties of 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 308.83 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6008043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).