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

C20H15ClF3N3O3S2 — CID 6995939

IUPAC2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide
SMILESN#CC1C(SCC(N)=O)=N[C@@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl
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/h1-7,11,15-16,30H,9H2,(H2,26,28)/t11?,15-,16+,19+/m1/s1
InChIKeyQFPWUSHJTUSXLW-BSTRVXCESA-N
MW501.94 g/mol
LogP4.01
Rot. Bonds5

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

2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide (PubChem CID 6995939) has the molecular formula C20H15ClF3N3O3S2 and a molecular weight of 501.94 g/mol. Its IUPAC name is 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide
PubChem CID6995939
Molecular FormulaC20H15ClF3N3O3S2
Molecular Weight501.94 g/mol
Exact Mass501.02
IUPAC Name2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide
SMILESN#CC1C(SCC(N)=O)=N[C@@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl
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/h1-7,11,15-16,30H,9H2,(H2,26,28)/t11?,15-,16+,19+/m1/s1
InChIKeyQFPWUSHJTUSXLW-BSTRVXCESA-N
XLogP4.01
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

CID 3128167
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CID 3130913
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CID 4358345
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CID 3130916
CID 3130916
CID 4548512
CID 4548512
CID 3128168
CID 3128168
CID 74721030
CID 74721030
CID 78590550
CID 78590550
CID 145921209
CID 145921209
CID 1037769
CID 1037769
CID 1239161
CID 1239161
CID 1514990
CID 1514990

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide (CID 6995939) is 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide is N#CC1C(SCC(N)=O)=N[C@@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide?
The InChIKey is QFPWUSHJTUSXLW-BSTRVXCESA-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/h1-7,11,15-16,30H,9H2,(H2,26,28)/t11?,15-,16+,19+/m1/s1.
What are the key properties of 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide?
2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide has a molecular weight of 501.94 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5R,6S)-4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4,5-dihydro-3H-pyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6995939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).