3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide

C14H12BrN3OS — CID 123272996

IUPAC3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide
SMILESN#Cc1ccccc1CNC(=O)c1scc(CBr)c1N
InChIInChI=1S/C14H12BrN3OS/c15-5-11-8-20-13(12(11)17)14(19)18-7-10-4-2-1-3-9(10)6-16/h1-4,8H,5,7,17H2,(H,18,19)
InChIKeyXSZIVUPWAGGIMM-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.03
Rot. Bonds4

About 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide

3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide (PubChem CID 123272996) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide
PubChem CID123272996
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide
SMILESN#Cc1ccccc1CNC(=O)c1scc(CBr)c1N
InChIInChI=1S/C14H12BrN3OS/c15-5-11-8-20-13(12(11)17)14(19)18-7-10-4-2-1-3-9(10)6-16/h1-4,8H,5,7,17H2,(H,18,19)
InChIKeyXSZIVUPWAGGIMM-UHFFFAOYSA-N
XLogP3.03
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 7395729
2-bromo-3-(2-cyanophenyl)propanamide
CID 104513026
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropanamide
CID 54966873
3-bromo-N-[(2-hydroxyphenyl)methyl]thiophene-2-carboxamide
CID 115598761
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-[(2-cyanophenyl)methyl]-5-fluoro-2-methoxypyridine-3-carboxamide
CID 171547696
(2-cyanophenyl)methyl carbamate
CID 66644204
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
2-(2-aminophenyl)-N-(2-cyanophenyl)acetamide
CID 16781296
4-(bromomethyl)-N-[(2-hydroxyphenyl)methyl]benzamide
CID 113241883

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide (CID 123272996) is 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide is N#Cc1ccccc1CNC(=O)c1scc(CBr)c1N.
What is the InChIKey of 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is XSZIVUPWAGGIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-5-11-8-20-13(12(11)17)14(19)18-7-10-4-2-1-3-9(10)6-16/h1-4,8H,5,7,17H2,(H,18,19).
What are the key properties of 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide?
3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 350.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 123272996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).