3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile

C11H15N3O4S3 — CID 103509263

IUPAC3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CCS(=O)(=O)CC2)sc(C#N)c1N
InChIInChI=1S/C11H15N3O4S3/c1-2-21(17,18)10-9(13)8(7-12)19-11(10)14-3-5-20(15,16)6-4-14/h2-6,13H2,1H3
InChIKeyIPGCEGDMWSHTBW-UHFFFAOYSA-N
MW349.46 g/mol
LogP0.23
Rot. Bonds3

About 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile

3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile (PubChem CID 103509263) has the molecular formula C11H15N3O4S3 and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile
PubChem CID103509263
Molecular FormulaC11H15N3O4S3
Molecular Weight349.46 g/mol
Exact Mass349.02
IUPAC Name3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CCS(=O)(=O)CC2)sc(C#N)c1N
InChIInChI=1S/C11H15N3O4S3/c1-2-21(17,18)10-9(13)8(7-12)19-11(10)14-3-5-20(15,16)6-4-14/h2-6,13H2,1H3
InChIKeyIPGCEGDMWSHTBW-UHFFFAOYSA-N
XLogP0.23
TPSA121.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-4-ethylsulfonyl-5-(4-methylazepan-1-yl)thiophene-2-carbonitrile
CID 103422050
3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103417287
3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile
CID 106674887
3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103421567
3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
CID 103431108
3-amino-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
CID 103509759
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carbonitrile
CID 103542392
1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 103525607
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
3-amino-5-(4-methylpiperazin-1-yl)thiophene-2,4-dicarbonitrile
CID 103419314
methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate
CID 103509270
3-amino-4-ethylsulfonyl-5-piperidin-1-ylthiophene-2-carboxamide
CID 103419848

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile (CID 103509263) is 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile is CCS(=O)(=O)c1c(N2CCS(=O)(=O)CC2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile?
The InChIKey is IPGCEGDMWSHTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S3/c1-2-21(17,18)10-9(13)8(7-12)19-11(10)14-3-5-20(15,16)6-4-14/h2-6,13H2,1H3.
What are the key properties of 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile?
3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile has a molecular weight of 349.46 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylsulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 103509263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).