5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile

C12H17N3OS — CID 103420406

IUPAC5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile
SMILESCCCCN(C)c1sc(C(C)=O)c(N)c1C#N
InChIInChI=1S/C12H17N3OS/c1-4-5-6-15(3)12-9(7-13)10(14)11(17-12)8(2)16/h4-6,14H2,1-3H3
InChIKeyDFPUSCABWLLAEI-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.64
Rot. Bonds5

About 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile

5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile (PubChem CID 103420406) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile
PubChem CID103420406
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile
SMILESCCCCN(C)c1sc(C(C)=O)c(N)c1C#N
InChIInChI=1S/C12H17N3OS/c1-4-5-6-15(3)12-9(7-13)10(14)11(17-12)8(2)16/h4-6,14H2,1-3H3
InChIKeyDFPUSCABWLLAEI-UHFFFAOYSA-N
XLogP2.64
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate
CID 103420407
3-amino-4-cyano-5-[methyl(propyl)amino]thiophene-2-carboxamide
CID 103421295
3-amino-4-cyano-5-[2-(dimethylamino)ethyl-methylamino]thiophene-2-carboxamide
CID 103422217
1-[3-amino-5-[butyl(methyl)amino]-4-cyclopropylthiophen-2-yl]ethanone
CID 103420397
methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
CID 103420356
3-amino-4-cyano-5-[2-(dimethylamino)ethyl-methylamino]-N,N-dimethylthiophene-2-carboxamide
CID 103422252
5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile
CID 103509838
4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103422268
4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile
CID 103509469
3-amino-4-cyano-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide
CID 103417735
3-amino-4-cyano-N-cyclopropyl-5-[2-(dimethylamino)ethyl-methylamino]thiophene-2-carboxamide
CID 103422176
3-amino-5-[butyl(methyl)amino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103420340

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile (CID 103420406) is 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile is CCCCN(C)c1sc(C(C)=O)c(N)c1C#N.
What is the InChIKey of 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile?
The InChIKey is DFPUSCABWLLAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-5-6-15(3)12-9(7-13)10(14)11(17-12)8(2)16/h4-6,14H2,1-3H3.
What are the key properties of 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile?
5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carbonitrile has a molecular weight of 251.35 g/mol, XLogP of 2.64, 5 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-[butyl(methyl)amino]thiophene-3-carbonitrile is sourced from PubChem (CID 103420406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).