3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

C13H12N2OS2 — CID 63798987

IUPAC3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCc1cccs1
InChIInChI=1S/C13H12N2OS2/c14-6-1-3-10-5-8-18-12(10)13(16)15-9-11-4-2-7-17-11/h2,4-5,7-8H,6,9,14H2,(H,15,16)
InChIKeyWWIJZPLJPONEGD-UHFFFAOYSA-N
MW276.39 g/mol
LogP2.05
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 63798987) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
PubChem CID63798987
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCc1cccs1
InChIInChI=1S/C13H12N2OS2/c14-6-1-3-10-5-8-18-12(10)13(16)15-9-11-4-2-7-17-11/h2,4-5,7-8H,6,9,14H2,(H,15,16)
InChIKeyWWIJZPLJPONEGD-UHFFFAOYSA-N
XLogP2.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 64524354
2-(3-aminoprop-1-ynyl)-5-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 81111983
3-(3-aminoprop-1-ynyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide
CID 63801450
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
3-(3-aminoprop-1-ynyl)-N-[(3-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide
CID 63800239
3-(3-hydroxyprop-1-ynyl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 63797095
3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide
CID 63801283
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821661
3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63799364
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
CID 113484459

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (CID 63798987) is 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is NCC#Cc1ccsc1C(=O)NCc1cccs1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is WWIJZPLJPONEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c14-6-1-3-10-5-8-18-12(10)13(16)15-9-11-4-2-7-17-11/h2,4-5,7-8H,6,9,14H2,(H,15,16).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 276.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 63798987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).