3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide

C12H16N2O2S2 — CID 113484459

IUPAC3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
SMILESCC(CNC(=O)c1sccc1C#CCN)S(C)=O
InChIInChI=1S/C12H16N2O2S2/c1-9(18(2)16)8-14-12(15)11-10(4-3-6-13)5-7-17-11/h5,7,9H,6,8,13H2,1-2H3,(H,14,15)
InChIKeyRBVJILUTUVRJMR-UHFFFAOYSA-N
MW284.41 g/mol
LogP0.56
Rot. Bonds4

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

3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide (PubChem CID 113484459) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
PubChem CID113484459
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
SMILESCC(CNC(=O)c1sccc1C#CCN)S(C)=O
InChIInChI=1S/C12H16N2O2S2/c1-9(18(2)16)8-14-12(15)11-10(4-3-6-13)5-7-17-11/h5,7,9H,6,8,13H2,1-2H3,(H,14,15)
InChIKeyRBVJILUTUVRJMR-UHFFFAOYSA-N
XLogP0.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
3-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 63801608
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-(3-aminoprop-1-ynyl)-N-[1-oxo-1-(propylamino)propan-2-yl]thiophene-2-carboxamide
CID 63799865
3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 55238612
3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 63801457
3-(3-aminoprop-1-ynyl)-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 63799364
3-(3-aminoprop-1-ynyl)-N-(2-hydroxyethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 63801275

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide (CID 113484459) is 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide is CC(CNC(=O)c1sccc1C#CCN)S(C)=O.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide?
The InChIKey is RBVJILUTUVRJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-9(18(2)16)8-14-12(15)11-10(4-3-6-13)5-7-17-11/h5,7,9H,6,8,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide has a molecular weight of 284.41 g/mol, XLogP of 0.56, 4 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-(2-methylsulfinylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 113484459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).