N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

C17H12BrClN2OS — CID 3105250

IUPACN-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrClN2OS/c1-10(11-6-8-12(18)9-7-11)20-21-17(22)16-15(19)13-4-2-3-5-14(13)23-16/h2-9H,1H3,(H,21,22)
InChIKeyKJJBUOUYHQQGTQ-UHFFFAOYSA-N
MW407.72 g/mol
LogP5.47
Rot. Bonds3

About N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 3105250) has the molecular formula C17H12BrClN2OS and a molecular weight of 407.72 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID3105250
Molecular FormulaC17H12BrClN2OS
Molecular Weight407.72 g/mol
Exact Mass405.95
IUPAC NameN-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrClN2OS/c1-10(11-6-8-12(18)9-7-11)20-21-17(22)16-15(19)13-4-2-3-5-14(13)23-16/h2-9H,1H3,(H,21,22)
InChIKeyKJJBUOUYHQQGTQ-UHFFFAOYSA-N
XLogP5.47
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.72
LogP ≤ 55.47
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

N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 19715642
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
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032132
3-chloro-N-[(Z)-1-pyridin-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032250
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178
3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685326
3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 6008043
3-chloro-N-[(E)-(2-methyl-1-phenylpropylidene)amino]-1-benzothiophene-2-carboxamide
CID 6103711
N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4161371

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (CID 3105250) is N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is CC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is KJJBUOUYHQQGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2OS/c1-10(11-6-8-12(18)9-7-11)20-21-17(22)16-15(19)13-4-2-3-5-14(13)23-16/h2-9H,1H3,(H,21,22).
What are the key properties of N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 407.72 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3105250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).