5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide

C13H13BrClN3OS — CID 107195251

IUPAC5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide
SMILESCN(Cc1cc(Br)cs1)c1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C13H13BrClN3OS/c1-18(5-9-2-7(14)6-20-9)12-10(13(17)19)3-8(16)4-11(12)15/h2-4,6H,5,16H2,1H3,(H2,17,19)
InChIKeyWDOMBHVPGSQCKC-UHFFFAOYSA-N
MW374.69 g/mol
LogP3.48
Rot. Bonds4

About 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide

5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide (PubChem CID 107195251) has the molecular formula C13H13BrClN3OS and a molecular weight of 374.69 g/mol. Its IUPAC name is 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide.

Molecular Properties

Compound Name5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide
PubChem CID107195251
Molecular FormulaC13H13BrClN3OS
Molecular Weight374.69 g/mol
Exact Mass372.97
IUPAC Name5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide
SMILESCN(Cc1cc(Br)cs1)c1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C13H13BrClN3OS/c1-18(5-9-2-7(14)6-20-9)12-10(13(17)19)3-8(16)4-11(12)15/h2-4,6H,5,16H2,1H3,(H2,17,19)
InChIKeyWDOMBHVPGSQCKC-UHFFFAOYSA-N
XLogP3.48
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-[2-hydroxypropyl(methyl)amino]benzamide
CID 107195645
5-amino-3-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzamide
CID 107194513
5-amino-3-chloro-2-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]benzamide
CID 107196614
5-amino-3-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzamide
CID 107194778
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide
CID 63356603
5-amino-3-chloro-2-[ethyl(2-hydroxyethyl)amino]benzamide
CID 107194374
5-amino-3-chloro-2-(4-ethyl-N-methylanilino)benzamide
CID 107195557
5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 107194590
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide
CID 61109086
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide?
The IUPAC name of 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide (CID 107195251) is 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide.
What is the SMILES notation for 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide?
The canonical SMILES for 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide is CN(Cc1cc(Br)cs1)c1c(Cl)cc(N)cc1C(N)=O.
What is the InChIKey of 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide?
The InChIKey is WDOMBHVPGSQCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3OS/c1-18(5-9-2-7(14)6-20-9)12-10(13(17)19)3-8(16)4-11(12)15/h2-4,6H,5,16H2,1H3,(H2,17,19).
What are the key properties of 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide?
5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide has a molecular weight of 374.69 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-chlorobenzamide is sourced from PubChem (CID 107195251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).