5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile

C13H18N4OS — CID 106029461

IUPAC5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCC2CCCN2C)c(C#N)c1N
InChIInChI=1S/C13H18N4OS/c1-8(18)12-11(15)10(6-14)13(19-12)16-7-9-4-3-5-17(9)2/h9,16H,3-5,7,15H2,1-2H3
InChIKeyKSPKJKAMZNMSKS-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.91
Rot. Bonds4

About 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile

5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile (PubChem CID 106029461) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile
PubChem CID106029461
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCC2CCCN2C)c(C#N)c1N
InChIInChI=1S/C13H18N4OS/c1-8(18)12-11(15)10(6-14)13(19-12)16-7-9-4-3-5-17(9)2/h9,16H,3-5,7,15H2,1-2H3
InChIKeyKSPKJKAMZNMSKS-UHFFFAOYSA-N
XLogP1.91
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile 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-amino-4-cyano-5-[(1-ethylpyrrolidin-2-yl)methylamino]thiophene-2-carboxamide
CID 103426278
5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile
CID 103426505
3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile
CID 106029415
3-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 106029516
5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
CID 103422082
5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile
CID 106296531
3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxamide
CID 107416225
5-acetyl-4-amino-2-[(2-propylcyclopropyl)amino]thiophene-3-carbonitrile
CID 114112769
5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile
CID 103426816
5-acetyl-4-amino-2-(3-ethylpyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103506125
5-acetyl-4-amino-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103421724
ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate
CID 107416210

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile (CID 106029461) is 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile is CC(=O)c1sc(NCC2CCCN2C)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile?
The InChIKey is KSPKJKAMZNMSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8(18)12-11(15)10(6-14)13(19-12)16-7-9-4-3-5-17(9)2/h9,16H,3-5,7,15H2,1-2H3.
What are the key properties of 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile?
5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile has a molecular weight of 278.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile is sourced from PubChem (CID 106029461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).