diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C29H27F2N5O6S2 — CID 4302575

IUPACdiethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C29H27F2N5O6S2/c1-4-41-27(39)23-16(3)24(28(40)42-5-2)44-26(23)33-22(37)15-43-29-35-34-21(36(29)18-12-10-17(30)11-13-18)14-32-25(38)19-8-6-7-9-20(19)31/h6-13H,4-5,14-15H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyTZROSVISZAXYHO-UHFFFAOYSA-N
MW643.69 g/mol
LogP4.93
Rot. Bonds12

About diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4302575) has the molecular formula C29H27F2N5O6S2 and a molecular weight of 643.69 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4302575
Molecular FormulaC29H27F2N5O6S2
Molecular Weight643.69 g/mol
Exact Mass643.14
IUPAC Namediethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C29H27F2N5O6S2/c1-4-41-27(39)23-16(3)24(28(40)42-5-2)44-26(23)33-22(37)15-43-29-35-34-21(36(29)18-12-10-17(30)11-13-18)14-32-25(38)19-8-6-7-9-20(19)31/h6-13H,4-5,14-15H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyTZROSVISZAXYHO-UHFFFAOYSA-N
XLogP4.93
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

4,5-Dimethyl-2-[2-(5-phenylaminomethyl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 3130817
2,4-Diethyl 5-(2-{[4-(2-methoxyphenyl)-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-3-methylthiophene-2,4-dicarboxylate
CID 4428412
2,4-Diethyl 5-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate
CID 4291732
Ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5213081
Ethyl 4-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3399628
Ethyl 2-(2-{[4-(3-methylphenyl)-5-{[(3-methylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4110693
Ethyl 2-(2-{[4-(3-chlorophenyl)-5-{[(thiophen-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4216145
Diethyl 5-[[2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4275749
Ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4383409
ethyl 2-(2-((4-benzyl-5-((2-fluorobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4386984
diethyl 5-(2-((5-((3,4-dimethoxybenzamido)methyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-3-methylthiophene-2,4-dicarboxylate
CID 5203118
Ethyl 2-{2-[(4-benzyl-5-{[(3-methylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5205001

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4302575) is diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is TZROSVISZAXYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O6S2/c1-4-41-27(39)23-16(3)24(28(40)42-5-2)44-26(23)33-22(37)15-43-29-35-34-21(36(29)18-12-10-17(30)11-13-18)14-32-25(38)19-8-6-7-9-20(19)31/h6-13H,4-5,14-15H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 643.69 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4302575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).