6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide

C17H14BrClN2OS2 — CID 5213778

IUPAC6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide
SMILESCCCC(=NNC(=O)c1sc2cc(Br)ccc2c1Cl)c1cccs1
InChIInChI=1S/C17H14BrClN2OS2/c1-2-4-12(13-5-3-8-23-13)20-21-17(22)16-15(19)11-7-6-10(18)9-14(11)24-16/h3,5-9H,2,4H2,1H3,(H,21,22)
InChIKeyOBAYHSJRBWCIEU-UHFFFAOYSA-N
MW441.80 g/mol
LogP6.31
Rot. Bonds5

About 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide

6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide (PubChem CID 5213778) has the molecular formula C17H14BrClN2OS2 and a molecular weight of 441.80 g/mol. Its IUPAC name is 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide
PubChem CID5213778
Molecular FormulaC17H14BrClN2OS2
Molecular Weight441.80 g/mol
Exact Mass439.94
IUPAC Name6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide
SMILESCCCC(=NNC(=O)c1sc2cc(Br)ccc2c1Cl)c1cccs1
InChIInChI=1S/C17H14BrClN2OS2/c1-2-4-12(13-5-3-8-23-13)20-21-17(22)16-15(19)11-7-6-10(18)9-14(11)24-16/h3,5-9H,2,4H2,1H3,(H,21,22)
InChIKeyOBAYHSJRBWCIEU-UHFFFAOYSA-N
XLogP6.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.80
LogP ≤ 56.31
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-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 4987910
N-[(Z)-1-(5-chlorothiophen-2-yl)butylideneamino]thiophene-2-carboxamide
CID 6517677
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 172959957
3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685326
1-(6-bromo-3-chloro-1-benzothiophen-2-yl)ethanone
CID 131145979
3-chloro-6-methoxy-N'-(thiophene-2-carbonyl)-1-benzothiophene-2-carbohydrazide
CID 1013841
3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 6008043
6-bromo-3-chloro-N-pyrimidin-2-yl-1-benzothiophene-2-carboxamide
CID 2970899
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
2-methyl-N-[(Z)-1-thiophen-2-ylbutylideneamino]furan-3-carboxamide
CID 6517419

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide (CID 5213778) is 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide is CCCC(=NNC(=O)c1sc2cc(Br)ccc2c1Cl)c1cccs1.
What is the InChIKey of 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide?
The InChIKey is OBAYHSJRBWCIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2OS2/c1-2-4-12(13-5-3-8-23-13)20-21-17(22)16-15(19)11-7-6-10(18)9-14(11)24-16/h3,5-9H,2,4H2,1H3,(H,21,22).
What are the key properties of 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide?
6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide has a molecular weight of 441.80 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-N-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5213778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).