3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

C19H10ClF3N2O2S3 — CID 2821255

IUPAC3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccsc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H10ClF3N2O2S3/c20-14-2-4-15(5-3-14)29-18-12(7-8-28-18)9-16(10-24)30(26,27)17-6-1-13(11-25-17)19(21,22)23/h1-9,11H
InChIKeyAIMSXWLLMXAZFE-UHFFFAOYSA-N
MW486.95 g/mol
LogP6.30
Rot. Bonds5

About 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (PubChem CID 2821255) has the molecular formula C19H10ClF3N2O2S3 and a molecular weight of 486.95 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
PubChem CID2821255
Molecular FormulaC19H10ClF3N2O2S3
Molecular Weight486.95 g/mol
Exact Mass485.95
IUPAC Name3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccsc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H10ClF3N2O2S3/c20-14-2-4-15(5-3-14)29-18-12(7-8-28-18)9-16(10-24)30(26,27)17-6-1-13(11-25-17)19(21,22)23/h1-9,11H
InChIKeyAIMSXWLLMXAZFE-UHFFFAOYSA-N
XLogP6.30
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (CID 2821255) is 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is N#CC(=Cc1ccsc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The InChIKey is AIMSXWLLMXAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N2O2S3/c20-14-2-4-15(5-3-14)29-18-12(7-8-28-18)9-16(10-24)30(26,27)17-6-1-13(11-25-17)19(21,22)23/h1-9,11H.
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile has a molecular weight of 486.95 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylthiophen-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is sourced from PubChem (CID 2821255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).