6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

C15H9Br2ClN2OS2 — CID 4987910

IUPAC6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(Br)ccc2c1Cl)c1ccc(Br)s1
InChIInChI=1S/C15H9Br2ClN2OS2/c1-7(10-4-5-12(17)22-10)19-20-15(21)14-13(18)9-3-2-8(16)6-11(9)23-14/h2-6H,1H3,(H,20,21)
InChIKeyPLICBIILQSQTDL-UHFFFAOYSA-N
MW492.65 g/mol
LogP6.30
Rot. Bonds3

About 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 4987910) has the molecular formula C15H9Br2ClN2OS2 and a molecular weight of 492.65 g/mol. Its IUPAC name is 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID4987910
Molecular FormulaC15H9Br2ClN2OS2
Molecular Weight492.65 g/mol
Exact Mass489.82
IUPAC Name6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(Br)ccc2c1Cl)c1ccc(Br)s1
InChIInChI=1S/C15H9Br2ClN2OS2/c1-7(10-4-5-12(17)22-10)19-20-15(21)14-13(18)9-3-2-8(16)6-11(9)23-14/h2-6H,1H3,(H,20,21)
InChIKeyPLICBIILQSQTDL-UHFFFAOYSA-N
XLogP6.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide
CID 6029011
6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide
CID 5213778
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
1-(6-bromo-3-chloro-1-benzothiophen-2-yl)ethanone
CID 131145979
4-bromo-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982536
N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4161371
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-4-methylbenzamide
CID 6306205
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]thiophene-2-carboxamide
CID 6299285
N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 3537672
N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 5409813
6-bromo-3-chloro-N-pyrimidin-2-yl-1-benzothiophene-2-carboxamide
CID 2970899
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (CID 4987910) is 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is CC(=NNC(=O)c1sc2cc(Br)ccc2c1Cl)c1ccc(Br)s1.
What is the InChIKey of 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is PLICBIILQSQTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2ClN2OS2/c1-7(10-4-5-12(17)22-10)19-20-15(21)14-13(18)9-3-2-8(16)6-11(9)23-14/h2-6H,1H3,(H,20,21).
What are the key properties of 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4987910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).