5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile

C14H19N3OS — CID 103422082

IUPAC5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CCCC(C)CC2)c(C#N)c1N
InChIInChI=1S/C14H19N3OS/c1-9-4-3-6-17(7-5-9)14-11(8-15)12(16)13(19-14)10(2)18/h9H,3-7,16H2,1-2H3
InChIKeyVOCZIDCGTOWGNP-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.03
Rot. Bonds2

About 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile

5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile (PubChem CID 103422082) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
PubChem CID103422082
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CCCC(C)CC2)c(C#N)c1N
InChIInChI=1S/C14H19N3OS/c1-9-4-3-6-17(7-5-9)14-11(8-15)12(16)13(19-14)10(2)18/h9H,3-7,16H2,1-2H3
InChIKeyVOCZIDCGTOWGNP-UHFFFAOYSA-N
XLogP3.03
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-cyano-N-ethyl-5-(4-methylazepan-1-yl)thiophene-2-carboxamide
CID 103422052
5-acetyl-4-amino-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103421724
3-amino-4-cyano-5-(4-methylpiperidin-1-yl)-N-prop-2-enylthiophene-2-carboxamide
CID 103418830
5-acetyl-4-amino-2-(3-ethylpyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103506125
3-amino-4-cyano-5-(3-methylpiperidin-1-yl)-N-propylthiophene-2-carboxamide
CID 103419483
5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 106675006
5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103505534
5-acetyl-4-amino-2-(4-methylpiperidin-1-yl)thiophene-3-carboxamide
CID 103418844
3-amino-4-cyano-N-ethyl-5-(4-hydroxypiperidin-1-yl)thiophene-2-carboxamide
CID 103418581
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965
methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507257
3-amino-4-cyano-5-(3-hydroxypiperidin-1-yl)-N,N-dimethylthiophene-2-carboxamide
CID 103417583

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile (CID 103422082) is 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile is CC(=O)c1sc(N2CCCC(C)CC2)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile?
The InChIKey is VOCZIDCGTOWGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-4-3-6-17(7-5-9)14-11(8-15)12(16)13(19-14)10(2)18/h9H,3-7,16H2,1-2H3.
What are the key properties of 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile?
5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile has a molecular weight of 277.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 103422082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).