5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide

C14H10ClFN2OS — CID 79683623

IUPAC5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide
SMILESNCC#Cc1cc(C(=O)Nc2cccc(Cl)c2F)cs1
InChIInChI=1S/C14H10ClFN2OS/c15-11-4-1-5-12(13(11)16)18-14(19)9-7-10(20-8-9)3-2-6-17/h1,4-5,7-8H,6,17H2,(H,18,19)
InChIKeyZGWOMXRCICJHPN-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.10
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide (PubChem CID 79683623) has the molecular formula C14H10ClFN2OS and a molecular weight of 308.77 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide
PubChem CID79683623
Molecular FormulaC14H10ClFN2OS
Molecular Weight308.77 g/mol
Exact Mass308.02
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide
SMILESNCC#Cc1cc(C(=O)Nc2cccc(Cl)c2F)cs1
InChIInChI=1S/C14H10ClFN2OS/c15-11-4-1-5-12(13(11)16)18-14(19)9-7-10(20-8-9)3-2-6-17/h1,4-5,7-8H,6,17H2,(H,18,19)
InChIKeyZGWOMXRCICJHPN-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide (CID 79683623) is 5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide is NCC#Cc1cc(C(=O)Nc2cccc(Cl)c2F)cs1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide?
The InChIKey is ZGWOMXRCICJHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2OS/c15-11-4-1-5-12(13(11)16)18-14(19)9-7-10(20-8-9)3-2-6-17/h1,4-5,7-8H,6,17H2,(H,18,19).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide has a molecular weight of 308.77 g/mol, XLogP of 3.10, 2 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-chloro-2-fluorophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 79683623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).