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

C21H14F3N3O3S2 — CID 1005793

IUPACmethyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C21H14F3N3O3S2/c1-30-20(29)12-5-2-3-6-15(12)26-18(28)11-32-19-13(10-25)14(21(22,23)24)9-16(27-19)17-7-4-8-31-17/h2-9H,11H2,1H3,(H,26,28)
InChIKeyZCYUHKKADBKFJB-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.22
Rot. Bonds6

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

methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1005793) has the molecular formula C21H14F3N3O3S2 and a molecular weight of 477.49 g/mol. Its IUPAC name is methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID1005793
Molecular FormulaC21H14F3N3O3S2
Molecular Weight477.49 g/mol
Exact Mass477.04
IUPAC Namemethyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C21H14F3N3O3S2/c1-30-20(29)12-5-2-3-6-15(12)26-18(28)11-32-19-13(10-25)14(21(22,23)24)9-16(27-19)17-7-4-8-31-17/h2-9H,11H2,1H3,(H,26,28)
InChIKeyZCYUHKKADBKFJB-UHFFFAOYSA-N
XLogP5.22
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-({[3-Cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoic acid
CID 1215407
Ethyl 4-[({[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate
CID 3858365
3-[[[2-(3-Methylphenyl)-4-quinolinyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 1220098
Methyl 3-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1008732
(3-Cyano-6-methyl-4-phenyl-5-phenylcarbamoyl-pyridin-2-ylsulfanyl)-acetic acid benzyl ester
CID 1119227
Ethyl 4-[({[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 4146227
Benzyl ({3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]pyridin-2-yl}sulfanyl)acetate
CID 2331041
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-phenylnicotinate
CID 990726
Ethyl 2-[[2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2241255
Ethyl 2-({[(6-thien-2-ylpyridazin-3-yl)thio]acetyl}amino)benzoate
CID 16019270
Methyl 2-[2-(4-methyl(2-quinolylthio))acetylamino]-4-(2-thienyl)thiophene-3-ca rboxylate
CID 1761573
Ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2241340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 1005793) is methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZCYUHKKADBKFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S2/c1-30-20(29)12-5-2-3-6-15(12)26-18(28)11-32-19-13(10-25)14(21(22,23)24)9-16(27-19)17-7-4-8-31-17/h2-9H,11H2,1H3,(H,26,28).
What are the key properties of methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 477.49 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1005793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).