5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide

C13H11ClN4OS — CID 134163020

IUPAC5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
SMILES[N-]=[N+]=NCc1ccc(C(=O)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H11ClN4OS/c14-10-3-1-9(2-4-10)7-16-13(19)12-6-5-11(20-12)8-17-18-15/h1-6H,7-8H2,(H,16,19)
InChIKeyBIXFBXKPRREXCD-UHFFFAOYSA-N
MW306.78 g/mol
LogP4.14
Rot. Bonds5

About 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide

5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 134163020) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
PubChem CID134163020
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
SMILES[N-]=[N+]=NCc1ccc(C(=O)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H11ClN4OS/c14-10-3-1-9(2-4-10)7-16-13(19)12-6-5-11(20-12)8-17-18-15/h1-6H,7-8H2,(H,16,19)
InChIKeyBIXFBXKPRREXCD-UHFFFAOYSA-N
XLogP4.14
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(azidomethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide
CID 134163009
5-(azidomethyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 134162978
5-(azidomethyl)-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 134163038
5-(azidomethyl)-N-[2-(4-bromophenyl)ethyl]thiophene-2-carboxamide
CID 134163067
5-(azidomethyl)-N-cycloheptylthiophene-2-carboxamide
CID 134162985
5-(azidomethyl)-N-(oxan-4-yl)thiophene-2-carboxamide
CID 134163076
3-(azidomethyl)-N-[(4-chlorophenyl)methyl]-4-methyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574304
N-[(4-aminophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62278190
5-(azidomethyl)-N-[(3,4-dichlorophenyl)methyl]-2-fluorobenzamide
CID 146370789
N-[(4-bromophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62276684
5-ethyl-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 47114692
4-[[(5-ethylthiophene-2-carbonyl)amino]methyl]benzoic acid
CID 43358625

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide (CID 134163020) is 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide is [N-]=[N+]=NCc1ccc(C(=O)NCc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is BIXFBXKPRREXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c14-10-3-1-9(2-4-10)7-16-13(19)12-6-5-11(20-12)8-17-18-15/h1-6H,7-8H2,(H,16,19).
What are the key properties of 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 306.78 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 134163020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).