2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C20H15ClF3N3O3S2 — CID 3130916

IUPAC2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(N)=O)NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C1c1ccccc1Cl
InChIInChI=1S/C20H15ClF3N3O3S2/c21-12-5-2-1-4-10(12)15-11(8-25)18(32-9-14(26)28)27-19(30,20(22,23)24)16(15)17(29)13-6-3-7-31-13/h1-7,15-16,27,30H,9H2,(H2,26,28)
InChIKeyMZULKFPKHSPWHO-UHFFFAOYSA-N
MW501.94 g/mol
LogP3.79
Rot. Bonds6

About 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 3130916) has the molecular formula C20H15ClF3N3O3S2 and a molecular weight of 501.94 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID3130916
Molecular FormulaC20H15ClF3N3O3S2
Molecular Weight501.94 g/mol
Exact Mass501.02
IUPAC Name2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(N)=O)NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C1c1ccccc1Cl
InChIInChI=1S/C20H15ClF3N3O3S2/c21-12-5-2-1-4-10(12)15-11(8-25)18(32-9-14(26)28)27-19(30,20(22,23)24)16(15)17(29)13-6-3-7-31-13/h1-7,15-16,27,30H,9H2,(H2,26,28)
InChIKeyMZULKFPKHSPWHO-UHFFFAOYSA-N
XLogP3.79
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 3130916) is 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(N)=O)NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C1c1ccccc1Cl.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is MZULKFPKHSPWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O3S2/c21-12-5-2-1-4-10(12)15-11(8-25)18(32-9-14(26)28)27-19(30,20(22,23)24)16(15)17(29)13-6-3-7-31-13/h1-7,15-16,27,30H,9H2,(H2,26,28).
What are the key properties of 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 501.94 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3130916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).