5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile

C16H16N2O3S3 — CID 130345078

IUPAC5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile
SMILESN#Cc1ccc(Sc2cccc(S(=O)(=O)N3CCCC3CO)c2)s1
InChIInChI=1S/C16H16N2O3S3/c17-10-14-6-7-16(23-14)22-13-4-1-5-15(9-13)24(20,21)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,11H2
InChIKeyLKNXQHPVWGAFFF-UHFFFAOYSA-N
MW380.52 g/mol
LogP2.92
Rot. Bonds5

About 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile

5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile (PubChem CID 130345078) has the molecular formula C16H16N2O3S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile
PubChem CID130345078
Molecular FormulaC16H16N2O3S3
Molecular Weight380.52 g/mol
Exact Mass380.03
IUPAC Name5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile
SMILESN#Cc1ccc(Sc2cccc(S(=O)(=O)N3CCCC3CO)c2)s1
InChIInChI=1S/C16H16N2O3S3/c17-10-14-6-7-16(23-14)22-13-4-1-5-15(9-13)24(20,21)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,11H2
InChIKeyLKNXQHPVWGAFFF-UHFFFAOYSA-N
XLogP2.92
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile?
The IUPAC name of 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile (CID 130345078) is 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile?
The canonical SMILES for 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile is N#Cc1ccc(Sc2cccc(S(=O)(=O)N3CCCC3CO)c2)s1.
What is the InChIKey of 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile?
The InChIKey is LKNXQHPVWGAFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S3/c17-10-14-6-7-16(23-14)22-13-4-1-5-15(9-13)24(20,21)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,11H2.
What are the key properties of 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile?
5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile has a molecular weight of 380.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 130345078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).