(7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile

C21H16N2S3 — CID 16956468

IUPAC(7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
SMILESC=CCSc1nc2c(c(-c3cccs3)c1C#N)CC/C2=C\c1cccs1
InChIInChI=1S/C21H16N2S3/c1-2-9-26-21-17(13-22)19(18-6-4-11-25-18)16-8-7-14(20(16)23-21)12-15-5-3-10-24-15/h2-6,10-12H,1,7-9H2/b14-12+
InChIKeySTSULGHUDUKPLT-WYMLVPIESA-N
MW392.57 g/mol
LogP6.51
Rot. Bonds5

About (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile

(7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile (PubChem CID 16956468) has the molecular formula C21H16N2S3 and a molecular weight of 392.57 g/mol. Its IUPAC name is (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
PubChem CID16956468
Molecular FormulaC21H16N2S3
Molecular Weight392.57 g/mol
Exact Mass392.05
IUPAC Name(7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
SMILESC=CCSc1nc2c(c(-c3cccs3)c1C#N)CC/C2=C\c1cccs1
InChIInChI=1S/C21H16N2S3/c1-2-9-26-21-17(13-22)19(18-6-4-11-25-18)16-8-7-14(20(16)23-21)12-15-5-3-10-24-15/h2-6,10-12H,1,7-9H2/b14-12+
InChIKeySTSULGHUDUKPLT-WYMLVPIESA-N
XLogP6.51
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile (CID 16956468) is (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile is C=CCSc1nc2c(c(-c3cccs3)c1C#N)CC/C2=C\c1cccs1.
What is the InChIKey of (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is STSULGHUDUKPLT-WYMLVPIESA-N. The full InChI is InChI=1S/C21H16N2S3/c1-2-9-26-21-17(13-22)19(18-6-4-11-25-18)16-8-7-14(20(16)23-21)12-15-5-3-10-24-15/h2-6,10-12H,1,7-9H2/b14-12+.
What are the key properties of (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile?
(7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 392.57 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 16956468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).