3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile

C13H22N4O2S2 — CID 103508804

IUPAC3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCC(C)(C)N(C)C)sc(C#N)c1N
InChIInChI=1S/C13H22N4O2S2/c1-6-21(18,19)11-10(15)9(7-14)20-12(11)16-8-13(2,3)17(4)5/h16H,6,8,15H2,1-5H3
InChIKeyMPRDODOHDHIZJY-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.75
Rot. Bonds6

About 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile

3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile (PubChem CID 103508804) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile
PubChem CID103508804
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCC(C)(C)N(C)C)sc(C#N)c1N
InChIInChI=1S/C13H22N4O2S2/c1-6-21(18,19)11-10(15)9(7-14)20-12(11)16-8-13(2,3)17(4)5/h16H,6,8,15H2,1-5H3
InChIKeyMPRDODOHDHIZJY-UHFFFAOYSA-N
XLogP1.75
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103508793
3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
CID 103431108
3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile
CID 103507833
3-amino-4-ethylsulfonyl-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]thiophene-2-carbonitrile
CID 106412985
methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 103425877
3-amino-5-[ethyl(methyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
CID 103420922
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-chloro-5-[[2-(dimethylamino)-2-methylpropyl]amino]-1,2-thiazole-4-carbonitrile
CID 133425145
3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103417287
3-amino-4-ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)thiophene-2-carbonitrile
CID 103421567
3-amino-5-(1-methoxypropan-2-ylamino)-4-methylsulfonylthiophene-2-carbonitrile
CID 103425081

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile (CID 103508804) is 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile is CCS(=O)(=O)c1c(NCC(C)(C)N(C)C)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile?
The InChIKey is MPRDODOHDHIZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-6-21(18,19)11-10(15)9(7-14)20-12(11)16-8-13(2,3)17(4)5/h16H,6,8,15H2,1-5H3.
What are the key properties of 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile?
3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile has a molecular weight of 330.48 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 103508804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).