(2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

C20H16ClF3N2O2S2 — CID 51667119

IUPAC(2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)[C@H](c2ccccc2Cl)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C20H16ClF3N2O2S2/c1-2-29-18-12(10-25)15(11-6-3-4-7-13(11)21)16(17(27)14-8-5-9-30-14)19(28,26-18)20(22,23)24/h3-9,15-16,26,28H,2H2,1H3/t15-,16+,19-/m0/s1
InChIKeyHFKBYHDNFZKCMU-FCEWJHQRSA-N
MW472.94 g/mol
LogP5.33
Rot. Bonds5

About (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

(2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 51667119) has the molecular formula C20H16ClF3N2O2S2 and a molecular weight of 472.94 g/mol. Its IUPAC name is (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID51667119
Molecular FormulaC20H16ClF3N2O2S2
Molecular Weight472.94 g/mol
Exact Mass472.03
IUPAC Name(2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCSC1=C(C#N)[C@H](c2ccccc2Cl)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C20H16ClF3N2O2S2/c1-2-29-18-12(10-25)15(11-6-3-4-7-13(11)21)16(17(27)14-8-5-9-30-14)19(28,26-18)20(22,23)24/h3-9,15-16,26,28H,2H2,1H3/t15-,16+,19-/m0/s1
InChIKeyHFKBYHDNFZKCMU-FCEWJHQRSA-N
XLogP5.33
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 51667119) is (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is CCSC1=C(C#N)[C@H](c2ccccc2Cl)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is HFKBYHDNFZKCMU-FCEWJHQRSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2S2/c1-2-29-18-12(10-25)15(11-6-3-4-7-13(11)21)16(17(27)14-8-5-9-30-14)19(28,26-18)20(22,23)24/h3-9,15-16,26,28H,2H2,1H3/t15-,16+,19-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
(2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 472.94 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 51667119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).