3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile

C13H14N4O2S2 — CID 103509183

IUPAC3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
SMILESCN(Cc1cccnc1)c1sc(C#N)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H14N4O2S2/c1-17(8-9-4-3-5-16-7-9)13-12(21(2,18)19)11(15)10(6-14)20-13/h3-5,7H,8,15H2,1-2H3
InChIKeyOHMUSIGZMLQBIS-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.64
Rot. Bonds4

About 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile

3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile (PubChem CID 103509183) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
PubChem CID103509183
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile
SMILESCN(Cc1cccnc1)c1sc(C#N)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H14N4O2S2/c1-17(8-9-4-3-5-16-7-9)13-12(21(2,18)19)11(15)10(6-14)20-13/h3-5,7H,8,15H2,1-2H3
InChIKeyOHMUSIGZMLQBIS-UHFFFAOYSA-N
XLogP1.64
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103509190
3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-1,2-thiazole-4-carbonitrile
CID 103379514
3-amino-5-[methyl(pyridin-3-ylmethyl)amino]thiophene-2-carbonitrile
CID 103509196
N-methyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 58150961
2-amino-5-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 113323849
2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-thiazole-2,5-diamine
CID 102767637
5-N-methyl-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103360517
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133
5-amino-6-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carbonitrile
CID 103467604
3-amino-5-[methyl(pyridin-4-ylmethyl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103509301
5-N-methyl-5-N-(pyridin-3-ylmethyl)pyridine-3,5-diamine
CID 104533006
2-ethyl-1-N-methyl-1-N-(pyridin-3-ylmethyl)butane-1,2-diamine
CID 79813886

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile (CID 103509183) is 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile is CN(Cc1cccnc1)c1sc(C#N)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile?
The InChIKey is OHMUSIGZMLQBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-17(8-9-4-3-5-16-7-9)13-12(21(2,18)19)11(15)10(6-14)20-13/h3-5,7H,8,15H2,1-2H3.
What are the key properties of 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile?
3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[methyl(pyridin-3-ylmethyl)amino]-4-methylsulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 103509183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).