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

C13H20N4O2S2 — CID 103431108

IUPAC3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCC2CCN(C)C2)sc(C#N)c1N
InChIInChI=1S/C13H20N4O2S2/c1-3-21(18,19)12-11(15)10(6-14)20-13(12)16-7-9-4-5-17(2)8-9/h9,16H,3-5,7-8,15H2,1-2H3
InChIKeyICUVNNWRLKBXEN-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.36
Rot. Bonds5

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

3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile (PubChem CID 103431108) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
PubChem CID103431108
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Name3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile
SMILESCCS(=O)(=O)c1c(NCC2CCN(C)C2)sc(C#N)c1N
InChIInChI=1S/C13H20N4O2S2/c1-3-21(18,19)12-11(15)10(6-14)20-13(12)16-7-9-4-5-17(2)8-9/h9,16H,3-5,7-8,15H2,1-2H3
InChIKeyICUVNNWRLKBXEN-UHFFFAOYSA-N
XLogP1.36
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.36
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-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile (CID 103431108) is 3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile is CCS(=O)(=O)c1c(NCC2CCN(C)C2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile?
The InChIKey is ICUVNNWRLKBXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-3-21(18,19)12-11(15)10(6-14)20-13(12)16-7-9-4-5-17(2)8-9/h9,16H,3-5,7-8,15H2,1-2H3.
What are the key properties of 3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile?
3-amino-4-ethylsulfonyl-5-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile has a molecular weight of 328.46 g/mol, XLogP of 1.36, 5 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-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-2-carbonitrile is sourced from PubChem (CID 103431108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).