4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile

C19H14ClF3N2O2S2 — CID 74721030

IUPAC4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile
SMILESCSC1=NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C(c2ccccc2Cl)C1C#N
InChIInChI=1S/C19H14ClF3N2O2S2/c1-28-17-11(9-24)14(10-5-2-3-6-12(10)20)15(16(26)13-7-4-8-29-13)18(27,25-17)19(21,22)23/h2-8,11,14-15,27H,1H3
InChIKeyMHAZRCJQQUOCLG-UHFFFAOYSA-N
MW458.91 g/mol
LogP5.15
Rot. Bonds3

About 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile

4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile (PubChem CID 74721030) has the molecular formula C19H14ClF3N2O2S2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile
PubChem CID74721030
Molecular FormulaC19H14ClF3N2O2S2
Molecular Weight458.91 g/mol
Exact Mass458.01
IUPAC Name4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile
SMILESCSC1=NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C(c2ccccc2Cl)C1C#N
InChIInChI=1S/C19H14ClF3N2O2S2/c1-28-17-11(9-24)14(10-5-2-3-6-12(10)20)15(16(26)13-7-4-8-29-13)18(27,25-17)19(21,22)23/h2-8,11,14-15,27H,1H3
InChIKeyMHAZRCJQQUOCLG-UHFFFAOYSA-N
XLogP5.15
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile (CID 74721030) is 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile is CSC1=NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C(c2ccccc2Cl)C1C#N.
What is the InChIKey of 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile?
The InChIKey is MHAZRCJQQUOCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2S2/c1-28-17-11(9-24)14(10-5-2-3-6-12(10)20)15(16(26)13-7-4-8-29-13)18(27,25-17)19(21,22)23/h2-8,11,14-15,27H,1H3.
What are the key properties of 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile?
4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile has a molecular weight of 458.91 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-hydroxy-2-methylsulfanyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridine-3-carbonitrile is sourced from PubChem (CID 74721030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).