5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile

C13H15N5OS — CID 103426816

IUPAC5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCCCn2ccnc2)c(C#N)c1N
InChIInChI=1S/C13H15N5OS/c1-9(19)12-11(15)10(7-14)13(20-12)17-3-2-5-18-6-4-16-8-18/h4,6,8,17H,2-3,5,15H2,1H3
InChIKeyGQZIWULDGYGUBV-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.10
Rot. Bonds6

About 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile

5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile (PubChem CID 103426816) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile
PubChem CID103426816
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCCCn2ccnc2)c(C#N)c1N
InChIInChI=1S/C13H15N5OS/c1-9(19)12-11(15)10(7-14)13(20-12)17-3-2-5-18-6-4-16-8-18/h4,6,8,17H,2-3,5,15H2,1H3
InChIKeyGQZIWULDGYGUBV-UHFFFAOYSA-N
XLogP2.10
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile
CID 110169224
methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
CID 103508015
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
3-amino-5-(3-imidazol-1-ylpropylamino)thiophene-2-carboxamide
CID 103426808
5-acetyl-4-amino-2-[(4-methylphenyl)methylamino]thiophene-3-carbonitrile
CID 103426327
3-amino-5-cyano-6-(3-imidazol-1-ylpropylamino)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 143064290
3-amino-5-(butylamino)-4-cyano-N-methylthiophene-2-carboxamide
CID 103425215
ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103382747
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
5-N-(3-imidazol-1-ylpropyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine
CID 103382745
4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine
CID 103360335
5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile
CID 106029461

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile (CID 103426816) is 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile is CC(=O)c1sc(NCCCn2ccnc2)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile?
The InChIKey is GQZIWULDGYGUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-9(19)12-11(15)10(7-14)13(20-12)17-3-2-5-18-6-4-16-8-18/h4,6,8,17H,2-3,5,15H2,1H3.
What are the key properties of 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile?
5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile has a molecular weight of 289.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 103426816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).