3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile

C12H15N5O2S2 — CID 103507833

IUPAC3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCc2cnn(C)c2)sc(C#N)c1N
InChIInChI=1S/C12H15N5O2S2/c1-3-21(18,19)11-10(14)9(4-13)20-12(11)15-5-8-6-16-17(2)7-8/h6-7,15H,3,5,14H2,1-2H3
InChIKeyGRZCZZXFZQVHBW-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.34
Rot. Bonds5

About 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile

3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile (PubChem CID 103507833) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile
PubChem CID103507833
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC Name3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCc2cnn(C)c2)sc(C#N)c1N
InChIInChI=1S/C12H15N5O2S2/c1-3-21(18,19)11-10(14)9(4-13)20-12(11)15-5-8-6-16-17(2)7-8/h6-7,15H,3,5,14H2,1-2H3
InChIKeyGRZCZZXFZQVHBW-UHFFFAOYSA-N
XLogP1.34
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-4-cyclopropyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile
CID 103507777
3-amino-4-cyano-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carboxamide
CID 103507784
3-amino-5-[(1-methylpyrazol-4-yl)methylamino]-4-methylsulfonylthiophene-2-carboxamide
CID 103507837
3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-ethylsulfonylthiophene-2-carbonitrile
CID 103508804
2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150
methyl 3-amino-4-cyclopropyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 103507781
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 113383199
3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophene-2-carbonitrile
CID 106674887
2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103171325
3-amino-4-N-methyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2,4-dicarboxamide
CID 103507826
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 113444132
2-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-2,5-diamine
CID 61348476

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile (CID 103507833) is 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile is CCS(=O)(=O)c1c(NCc2cnn(C)c2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile?
The InChIKey is GRZCZZXFZQVHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-3-21(18,19)11-10(14)9(4-13)20-12(11)15-5-8-6-16-17(2)7-8/h6-7,15H,3,5,14H2,1-2H3.
What are the key properties of 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile?
3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile has a molecular weight of 325.42 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylsulfonyl-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carbonitrile is sourced from PubChem (CID 103507833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).