5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide

C15H13ClN2OS — CID 79683790

IUPAC5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide
SMILESNCC#Cc1cc(C(=O)NCc2cccc(Cl)c2)cs1
InChIInChI=1S/C15H13ClN2OS/c16-13-4-1-3-11(7-13)9-18-15(19)12-8-14(20-10-12)5-2-6-17/h1,3-4,7-8,10H,6,9,17H2,(H,18,19)
InChIKeyVFALNGLIBHHSQJ-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.64
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide (PubChem CID 79683790) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide
PubChem CID79683790
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide
SMILESNCC#Cc1cc(C(=O)NCc2cccc(Cl)c2)cs1
InChIInChI=1S/C15H13ClN2OS/c16-13-4-1-3-11(7-13)9-18-15(19)12-8-14(20-10-12)5-2-6-17/h1,3-4,7-8,10H,6,9,17H2,(H,18,19)
InChIKeyVFALNGLIBHHSQJ-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-methylthiophene-3-carboxamide
CID 1246739
5-(3-aminoprop-1-ynyl)-N-(pyridazin-3-ylmethyl)thiophene-3-carboxamide
CID 106897508
5-(3-aminoprop-1-ynyl)-N-(2-methylpropyl)thiophene-3-carboxamide
CID 79696864
5-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]thiophene-3-carboxamide
CID 83115426
N-[(3-chlorophenyl)methyl]-3,4,5-trifluorobenzamide
CID 63188835
5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696256
N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 62532102
N-[(3-chlorophenyl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796299
N-[[4-[(3-chlorophenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753115
5-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)thiophene-3-carboxamide
CID 79696149
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922464

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide (CID 79683790) is 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide is NCC#Cc1cc(C(=O)NCc2cccc(Cl)c2)cs1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide?
The InChIKey is VFALNGLIBHHSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c16-13-4-1-3-11(7-13)9-18-15(19)12-8-14(20-10-12)5-2-6-17/h1,3-4,7-8,10H,6,9,17H2,(H,18,19).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide has a molecular weight of 304.80 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-[(3-chlorophenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 79683790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).