2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C23H15F3N2O2S2 — CID 18833286

IUPAC2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)cc(=O)oc2c1
InChIInChI=1S/C23H15F3N2O2S2/c1-12-6-13(2)21-14(8-20(29)30-18(21)7-12)11-32-22-15(10-27)16(23(24,25)26)9-17(28-22)19-4-3-5-31-19/h3-9H,11H2,1-2H3
InChIKeyWYZXIICBFNAICH-UHFFFAOYSA-N
MW472.51 g/mol
LogP6.72
Rot. Bonds4

About 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 18833286) has the molecular formula C23H15F3N2O2S2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID18833286
Molecular FormulaC23H15F3N2O2S2
Molecular Weight472.51 g/mol
Exact Mass472.05
IUPAC Name2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)cc(=O)oc2c1
InChIInChI=1S/C23H15F3N2O2S2/c1-12-6-13(2)21-14(8-20(29)30-18(21)7-12)11-32-22-15(10-27)16(23(24,25)26)9-17(28-22)19-4-3-5-31-19/h3-9H,11H2,1-2H3
InChIKeyWYZXIICBFNAICH-UHFFFAOYSA-N
XLogP6.72
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 18833286) is 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C)c2c(CSc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)cc(=O)oc2c1.
What is the InChIKey of 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is WYZXIICBFNAICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O2S2/c1-12-6-13(2)21-14(8-20(29)30-18(21)7-12)11-32-22-15(10-27)16(23(24,25)26)9-17(28-22)19-4-3-5-31-19/h3-9H,11H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 472.51 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 18833286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).