ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate

C22H18ClF3N2O4S2 — CID 78590550

IUPACethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C(c2ccccc2Cl)C1C#N
InChIInChI=1S/C22H18ClF3N2O4S2/c1-2-32-16(29)11-34-20-13(10-27)17(12-6-3-4-7-14(12)23)18(19(30)15-8-5-9-33-15)21(31,28-20)22(24,25)26/h3-9,13,17-18,31H,2,11H2,1H3
InChIKeyORZUTUUJVRIROE-UHFFFAOYSA-N
MW530.98 g/mol
LogP5.08
Rot. Bonds6

About ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate

ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate (PubChem CID 78590550) has the molecular formula C22H18ClF3N2O4S2 and a molecular weight of 530.98 g/mol. Its IUPAC name is ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate
PubChem CID78590550
Molecular FormulaC22H18ClF3N2O4S2
Molecular Weight530.98 g/mol
Exact Mass530.03
IUPAC Nameethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C(c2ccccc2Cl)C1C#N
InChIInChI=1S/C22H18ClF3N2O4S2/c1-2-32-16(29)11-34-20-13(10-27)17(12-6-3-4-7-14(12)23)18(19(30)15-8-5-9-33-15)21(31,28-20)22(24,25)26/h3-9,13,17-18,31H,2,11H2,1H3
InChIKeyORZUTUUJVRIROE-UHFFFAOYSA-N
XLogP5.08
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate (CID 78590550) is ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate is CCOC(=O)CSC1=NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C(c2ccccc2Cl)C1C#N.
What is the InChIKey of ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate?
The InChIKey is ORZUTUUJVRIROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4S2/c1-2-32-16(29)11-34-20-13(10-27)17(12-6-3-4-7-14(12)23)18(19(30)15-8-5-9-33-15)21(31,28-20)22(24,25)26/h3-9,13,17-18,31H,2,11H2,1H3.
What are the key properties of ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate?
ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate has a molecular weight of 530.98 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 78590550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).