2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile

C13H10N2S2 — CID 178081699

IUPAC2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccsc2)c2c([nH]c1=S)CCC2
InChIInChI=1S/C13H10N2S2/c14-6-10-12(8-4-5-17-7-8)9-2-1-3-11(9)15-13(10)16/h4-5,7H,1-3H2,(H,15,16)
InChIKeyXERRJKQFGGYWAU-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.83
Rot. Bonds1

About 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile

2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile (PubChem CID 178081699) has the molecular formula C13H10N2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
PubChem CID178081699
Molecular FormulaC13H10N2S2
Molecular Weight258.37 g/mol
Exact Mass258.03
IUPAC Name2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccsc2)c2c([nH]c1=S)CCC2
InChIInChI=1S/C13H10N2S2/c14-6-10-12(8-4-5-17-7-8)9-2-1-3-11(9)15-13(10)16/h4-5,7H,1-3H2,(H,15,16)
InChIKeyXERRJKQFGGYWAU-UHFFFAOYSA-N
XLogP3.83
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-pyridin-1-ium-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4741035
4-(4-methylphenyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82087393
6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 3435441
4-(difluoromethyl)-2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile
CID 43831040
4-(furan-2-yl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82080953
4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile
CID 141380406
7,7-dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,5,6,8-tetrahydroquinoline-3-carbonitrile
CID 118210978
2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 118589169
5-cyclopropyl-3-thiophen-3-yl-1H-pyrazole-4-carbonitrile
CID 121212434
1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 2346933
1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dithione
CID 3704003
4-(2-amino-3,5-dicyano-6-sulfanylidene-1H-pyridin-4-yl)benzamide
CID 58739713

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile (CID 178081699) is 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile is N#Cc1c(-c2ccsc2)c2c([nH]c1=S)CCC2.
What is the InChIKey of 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is XERRJKQFGGYWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S2/c14-6-10-12(8-4-5-17-7-8)9-2-1-3-11(9)15-13(10)16/h4-5,7H,1-3H2,(H,15,16).
What are the key properties of 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile?
2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-4-thiophen-3-yl-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 178081699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).