5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile

C15H12N2OS2 — CID 166512202

IUPAC5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile
SMILESN#Cc1ccc(SCC(=O)N2Cc3ccccc3C2)s1
InChIInChI=1S/C15H12N2OS2/c16-7-13-5-6-15(20-13)19-10-14(18)17-8-11-3-1-2-4-12(11)9-17/h1-6H,8-10H2
InChIKeyPGSRVLYEQKRUAL-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.25
Rot. Bonds3

About 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile

5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile (PubChem CID 166512202) has the molecular formula C15H12N2OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile
PubChem CID166512202
Molecular FormulaC15H12N2OS2
Molecular Weight300.41 g/mol
Exact Mass300.04
IUPAC Name5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile
SMILESN#Cc1ccc(SCC(=O)N2Cc3ccccc3C2)s1
InChIInChI=1S/C15H12N2OS2/c16-7-13-5-6-15(20-13)19-10-14(18)17-8-11-3-1-2-4-12(11)9-17/h1-6H,8-10H2
InChIKeyPGSRVLYEQKRUAL-UHFFFAOYSA-N
XLogP3.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile?
The IUPAC name of 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile (CID 166512202) is 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile?
The canonical SMILES for 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile is N#Cc1ccc(SCC(=O)N2Cc3ccccc3C2)s1.
What is the InChIKey of 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile?
The InChIKey is PGSRVLYEQKRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS2/c16-7-13-5-6-15(20-13)19-10-14(18)17-8-11-3-1-2-4-12(11)9-17/h1-6H,8-10H2.
What are the key properties of 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile?
5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile has a molecular weight of 300.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 166512202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).