ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

C22H16F3N3O3S2 — CID 4146227

IUPACethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C22H16F3N3O3S2/c1-2-31-21(30)13-5-7-14(8-6-13)27-19(29)12-33-20-15(11-26)16(22(23,24)25)10-17(28-20)18-4-3-9-32-18/h3-10H,2,12H2,1H3,(H,27,29)
InChIKeyAVWYQRLYYJDYOH-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.61
Rot. Bonds7

About ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4146227) has the molecular formula C22H16F3N3O3S2 and a molecular weight of 491.52 g/mol. Its IUPAC name is ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID4146227
Molecular FormulaC22H16F3N3O3S2
Molecular Weight491.52 g/mol
Exact Mass491.06
IUPAC Nameethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C22H16F3N3O3S2/c1-2-31-21(30)13-5-7-14(8-6-13)27-19(29)12-33-20-15(11-26)16(22(23,24)25)10-17(28-20)18-4-3-9-32-18/h3-10H,2,12H2,1H3,(H,27,29)
InChIKeyAVWYQRLYYJDYOH-UHFFFAOYSA-N
XLogP5.61
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-[({[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate
CID 3858365
Ethyl 4-cyano-5-[[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 660358
(3-Cyano-6-methyl-4-phenyl-5-phenylcarbamoyl-pyridin-2-ylsulfanyl)-acetic acid benzyl ester
CID 1119227
Methylethyl 4-{2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetylam ino}benzoate
CID 1152409
Butyl 4-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]benzoate
CID 1622536
Ethyl 4-cyano-5-({[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetyl}amino)-3-methylthiophene-2-carboxylate
CID 1772736
ethyl 4-cyano-5-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 1773461
Ethyl 4-(2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamido)benzoate
CID 4179349
Ethyl 4-(2-((6-(2,4-dimethylthiazol-5-yl)pyridazin-3-yl)thio)acetamido)benzoate
CID 16031991
4-[({[3-Cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzamide
CID 3521607
Ethyl 4-(2-(2-quinolylthio)acetylamino)benzoate
CID 1504962
Methyl 4-[({[4,6-dimethyl-3-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 16014785

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 4146227) is ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is AVWYQRLYYJDYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S2/c1-2-31-21(30)13-5-7-14(8-6-13)27-19(29)12-33-20-15(11-26)16(22(23,24)25)10-17(28-20)18-4-3-9-32-18/h3-10H,2,12H2,1H3,(H,27,29).
What are the key properties of ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 491.52 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4146227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).