5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione

C18H10N2S3 — CID 45140236

IUPAC5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione
SMILESS=c1sc2cn(-c3ccc(C#Cc4ccncc4)cc3)cc2s1
InChIInChI=1S/C18H10N2S3/c21-18-22-16-11-20(12-17(16)23-18)15-5-3-13(4-6-15)1-2-14-7-9-19-10-8-14/h3-12H
InChIKeyLYMWYJABIOVFEB-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.28
Rot. Bonds1

About 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione

5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione (PubChem CID 45140236) has the molecular formula C18H10N2S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione.

Molecular Properties

Compound Name5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione
PubChem CID45140236
Molecular FormulaC18H10N2S3
Molecular Weight350.49 g/mol
Exact Mass350.00
IUPAC Name5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione
SMILESS=c1sc2cn(-c3ccc(C#Cc4ccncc4)cc3)cc2s1
InChIInChI=1S/C18H10N2S3/c21-18-22-16-11-20(12-17(16)23-18)15-5-3-13(4-6-15)1-2-14-7-9-19-10-8-14/h3-12H
InChIKeyLYMWYJABIOVFEB-UHFFFAOYSA-N
XLogP5.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione?
The IUPAC name of 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione (CID 45140236) is 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione.
What is the SMILES notation for 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione?
The canonical SMILES for 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione is S=c1sc2cn(-c3ccc(C#Cc4ccncc4)cc3)cc2s1.
What is the InChIKey of 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione?
The InChIKey is LYMWYJABIOVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2S3/c21-18-22-16-11-20(12-17(16)23-18)15-5-3-13(4-6-15)1-2-14-7-9-19-10-8-14/h3-12H.
What are the key properties of 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione?
5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione has a molecular weight of 350.49 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-pyridin-4-ylethynyl)phenyl]-[1,3]dithiolo[4,5-c]pyrrole-2-thione is sourced from PubChem (CID 45140236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).