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

C13H16N2OS2 — CID 80586271

IUPAC3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCC1CCCS1
InChIInChI=1S/C13H16N2OS2/c14-6-1-3-10-5-8-18-12(10)13(16)15-9-11-4-2-7-17-11/h5,8,11H,2,4,6-7,9,14H2,(H,15,16)
InChIKeyJRMFPIDLBHWYOS-UHFFFAOYSA-N
MW280.42 g/mol
LogP1.68
Rot. Bonds3

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

3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 80586271) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID80586271
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCC1CCCS1
InChIInChI=1S/C13H16N2OS2/c14-6-1-3-10-5-8-18-12(10)13(16)15-9-11-4-2-7-17-11/h5,8,11H,2,4,6-7,9,14H2,(H,15,16)
InChIKeyJRMFPIDLBHWYOS-UHFFFAOYSA-N
XLogP1.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 51.68
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

3-(3-aminoprop-1-ynyl)-N-cycloheptylthiophene-2-carboxamide
CID 63801612
3-methoxy-N-[[(2R)-thiolan-2-yl]methyl]thiophene-2-carboxamide
CID 97064441
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-[3-(cyclopropylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 79395534
5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586292
3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63799364
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 55238972
3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 63801457
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylpropan-2-yl)thiophene-2-carboxamide
CID 114112039
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 63798987

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide (CID 80586271) is 3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide is NCC#Cc1ccsc1C(=O)NCC1CCCS1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is JRMFPIDLBHWYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c14-6-1-3-10-5-8-18-12(10)13(16)15-9-11-4-2-7-17-11/h5,8,11H,2,4,6-7,9,14H2,(H,15,16).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 280.42 g/mol, XLogP of 1.68, 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-(thiolan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 80586271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).