3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide

C12H10BrClN2OS — CID 102830891

IUPAC3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
SMILESNC(=O)c1cccc(NCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C12H10BrClN2OS/c13-10-5-9(18-11(10)14)6-16-8-3-1-2-7(4-8)12(15)17/h1-5,16H,6H2,(H2,15,17)
InChIKeyBCAZNQMCKSTJPQ-UHFFFAOYSA-N
MW345.65 g/mol
LogP3.88
Rot. Bonds4

About 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide

3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide (PubChem CID 102830891) has the molecular formula C12H10BrClN2OS and a molecular weight of 345.65 g/mol. Its IUPAC name is 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide.

Molecular Properties

Compound Name3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
PubChem CID102830891
Molecular FormulaC12H10BrClN2OS
Molecular Weight345.65 g/mol
Exact Mass343.94
IUPAC Name3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
SMILESNC(=O)c1cccc(NCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C12H10BrClN2OS/c13-10-5-9(18-11(10)14)6-16-8-3-1-2-7(4-8)12(15)17/h1-5,16H,6H2,(H2,15,17)
InChIKeyBCAZNQMCKSTJPQ-UHFFFAOYSA-N
XLogP3.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-fluorobenzamide
CID 102832679
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
5-[(3-carbamoylanilino)methyl]thiophene-3-carboxamide
CID 79605970
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 102834449
3-[(4,5-dibromothiophen-2-yl)methylamino]-N,N-dimethylbenzamide
CID 102833214
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 102832473
propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate
CID 102831512
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzamide
CID 54868850
4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]quinoxalin-6-amine
CID 102834356
6-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-2-amine
CID 102836645

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide?
The IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide (CID 102830891) is 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide.
What is the SMILES notation for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide?
The canonical SMILES for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide is NC(=O)c1cccc(NCc2cc(Br)c(Cl)s2)c1.
What is the InChIKey of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide?
The InChIKey is BCAZNQMCKSTJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2OS/c13-10-5-9(18-11(10)14)6-16-8-3-1-2-7(4-8)12(15)17/h1-5,16H,6H2,(H2,15,17).
What are the key properties of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide?
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide has a molecular weight of 345.65 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide is sourced from PubChem (CID 102830891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).