6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide

C16H12BrClN2OS2 — CID 6029011

IUPAC6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide
SMILESCC/C(=N/NC(=O)c1sc2cc(Br)ccc2c1Cl)c1cccs1
InChIInChI=1S/C16H12BrClN2OS2/c1-2-11(12-4-3-7-22-12)19-20-16(21)15-14(18)10-6-5-9(17)8-13(10)23-15/h3-8H,2H2,1H3,(H,20,21)/b19-11-
InChIKeyKCIJVRZZINRXKP-ODLFYWEKSA-N
MW427.78 g/mol
LogP5.92
Rot. Bonds4

About 6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide

6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6029011) has the molecular formula C16H12BrClN2OS2 and a molecular weight of 427.78 g/mol. Its IUPAC name is 6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6029011
Molecular FormulaC16H12BrClN2OS2
Molecular Weight427.78 g/mol
Exact Mass425.93
IUPAC Name6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide
SMILESCC/C(=N/NC(=O)c1sc2cc(Br)ccc2c1Cl)c1cccs1
InChIInChI=1S/C16H12BrClN2OS2/c1-2-11(12-4-3-7-22-12)19-20-16(21)15-14(18)10-6-5-9(17)8-13(10)23-15/h3-8H,2H2,1H3,(H,20,21)/b19-11-
InChIKeyKCIJVRZZINRXKP-ODLFYWEKSA-N
XLogP5.92
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.78
LogP ≤ 55.92
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-(1-thiophen-2-ylbutylideneamino)-1-benzothiophene-2-carboxamide
CID 5213778
6-bromo-N-[1-(5-bromothiophen-2-yl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 4987910
3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 172959957
2-(4-bromophenyl)-N-[(E)-1-thiophen-2-ylpropylideneamino]acetamide
CID 25237592
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
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
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
4-amino-N-[(Z)-1-thiophen-2-ylpropylideneamino]benzamide
CID 9070522
methyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972617
N-[(Z)-1-(5-chlorothiophen-2-yl)butylideneamino]thiophene-2-carboxamide
CID 6517677

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide (CID 6029011) is 6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide is CC/C(=N/NC(=O)c1sc2cc(Br)ccc2c1Cl)c1cccs1.
What is the InChIKey of 6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is KCIJVRZZINRXKP-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H12BrClN2OS2/c1-2-11(12-4-3-7-22-12)19-20-16(21)15-14(18)10-6-5-9(17)8-13(10)23-15/h3-8H,2H2,1H3,(H,20,21)/b19-11-.
What are the key properties of 6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide?
6-bromo-3-chloro-N-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 427.78 g/mol, XLogP of 5.92, 4 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-[(Z)-1-thiophen-2-ylpropylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6029011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).