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

C12H17N3O3S2 — CID 103417287

IUPAC3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CCC(C)(O)C2)sc(C#N)c1N
InChIInChI=1S/C12H17N3O3S2/c1-3-20(17,18)10-9(14)8(6-13)19-11(10)15-5-4-12(2,16)7-15/h16H,3-5,7,14H2,1-2H3
InChIKeyAGYZQIQAPOJPDP-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.96
Rot. Bonds3

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

3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile (PubChem CID 103417287) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile
PubChem CID103417287
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(N2CCC(C)(O)C2)sc(C#N)c1N
InChIInChI=1S/C12H17N3O3S2/c1-3-20(17,18)10-9(14)8(6-13)19-11(10)15-5-4-12(2,16)7-15/h16H,3-5,7,14H2,1-2H3
InChIKeyAGYZQIQAPOJPDP-UHFFFAOYSA-N
XLogP0.96
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile (CID 103417287) is 3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile is CCS(=O)(=O)c1c(N2CCC(C)(O)C2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile?
The InChIKey is AGYZQIQAPOJPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-3-20(17,18)10-9(14)8(6-13)19-11(10)15-5-4-12(2,16)7-15/h16H,3-5,7,14H2,1-2H3.
What are the key properties of 3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile?
3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethylsulfonyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 103417287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).