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

C14H21N3O2S2 — CID 103422050

IUPAC3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CCCC(C)CC2)sc(C#N)c1N
InChIInChI=1S/C14H21N3O2S2/c1-3-21(18,19)13-12(16)11(9-15)20-14(13)17-7-4-5-10(2)6-8-17/h10H,3-8,16H2,1-2H3
InChIKeyURRGWUGKVIDNMU-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.62
Rot. Bonds3

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

3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile (PubChem CID 103422050) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile
PubChem CID103422050
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CCCC(C)CC2)sc(C#N)c1N
InChIInChI=1S/C14H21N3O2S2/c1-3-21(18,19)13-12(16)11(9-15)20-14(13)17-7-4-5-10(2)6-8-17/h10H,3-8,16H2,1-2H3
InChIKeyURRGWUGKVIDNMU-UHFFFAOYSA-N
XLogP2.62
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103421567
3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile
CID 103509263
3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile
CID 106674887
3-amino-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
CID 103509759
3-amino-5-(4-methylazepan-1-yl)-4-propan-2-yloxythiophene-2-carbonitrile
CID 103422080
3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103417287
5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
CID 103422082
3-amino-4-cyano-N-ethyl-5-(4-methylazepan-1-yl)thiophene-2-carboxamide
CID 103422052
3-amino-4-ethylsulfonyl-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxamide
CID 103509742
3-amino-5-(4-ethylazepan-1-yl)-4-methoxythiophene-2-carbonitrile
CID 103422587
1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 103525607
4-ethylsulfonyl-5-(3-methylpiperidin-1-yl)-1,2-thiazol-3-amine
CID 103362141

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile (CID 103422050) is 3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile is CCS(=O)(=O)c1c(N2CCCC(C)CC2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile?
The InChIKey is URRGWUGKVIDNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-3-21(18,19)13-12(16)11(9-15)20-14(13)17-7-4-5-10(2)6-8-17/h10H,3-8,16H2,1-2H3.
What are the key properties of 3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile?
3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile has a molecular weight of 327.48 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 103422050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).