3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide

C10H10F2N2OS — CID 115408372

IUPAC3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCC(F)F
InChIInChI=1S/C10H10F2N2OS/c11-8(12)6-14-10(15)9-7(2-1-4-13)3-5-16-9/h3,5,8H,4,6,13H2,(H,14,15)
InChIKeyCNNCVJOFTIQDSL-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.05
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide (PubChem CID 115408372) has the molecular formula C10H10F2N2OS and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
PubChem CID115408372
Molecular FormulaC10H10F2N2OS
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
SMILESNCC#Cc1ccsc1C(=O)NCC(F)F
InChIInChI=1S/C10H10F2N2OS/c11-8(12)6-14-10(15)9-7(2-1-4-13)3-5-16-9/h3,5,8H,4,6,13H2,(H,14,15)
InChIKeyCNNCVJOFTIQDSL-UHFFFAOYSA-N
XLogP1.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.05
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

3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
CID 113484459
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63799364
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 63798987
3-(3-aminoprop-1-ynyl)-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 55238799
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 55238612
3-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 63801608
3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide
CID 63800040
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-pyrimidin-2-ylthiophene-2-carboxamide
CID 63801441

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide (CID 115408372) is 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide is NCC#Cc1ccsc1C(=O)NCC(F)F.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide?
The InChIKey is CNNCVJOFTIQDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2OS/c11-8(12)6-14-10(15)9-7(2-1-4-13)3-5-16-9/h3,5,8H,4,6,13H2,(H,14,15).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide has a molecular weight of 244.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 115408372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).