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

C19H14ClF3N2O2S2 — CID 1239161

IUPAC(2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCSC1=C(C#N)[C@@H](c2ccccc2Cl)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1
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/h2-8,14-15,25,27H,1H3/t14-,15+,18+/m1/s1
InChIKeyDCYOBSSXIAHXMC-VKJFTORMSA-N
MW458.91 g/mol
LogP4.94
Rot. Bonds4

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

(2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 1239161) has the molecular formula C19H14ClF3N2O2S2 and a molecular weight of 458.91 g/mol. Its IUPAC name is (2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID1239161
Molecular FormulaC19H14ClF3N2O2S2
Molecular Weight458.91 g/mol
Exact Mass458.01
IUPAC Name(2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCSC1=C(C#N)[C@@H](c2ccccc2Cl)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1
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/h2-8,14-15,25,27H,1H3/t14-,15+,18+/m1/s1
InChIKeyDCYOBSSXIAHXMC-VKJFTORMSA-N
XLogP4.94
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-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,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 1239161) is (2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is CSC1=C(C#N)[C@@H](c2ccccc2Cl)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is DCYOBSSXIAHXMC-VKJFTORMSA-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/h2-8,14-15,25,27H,1H3/t14-,15+,18+/m1/s1.
What are the key properties of (2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
(2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 458.91 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(2-chlorophenyl)-2-hydroxy-6-methylsulfanyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 1239161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).