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

C31H32FN5O6S2 — CID 4291732

IUPACdiethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C31H32FN5O6S2/c1-6-42-29(40)24-18(4)25(30(41)43-7-2)45-28(24)34-26(38)19(5)44-31-36-35-23(37(31)22-13-8-10-17(3)14-22)16-33-27(39)20-11-9-12-21(32)15-20/h8-15,19H,6-7,16H2,1-5H3,(H,33,39)(H,34,38)
InChIKeyRXVUSNSQSOJEEH-UHFFFAOYSA-N
MW653.76 g/mol
LogP5.49
Rot. Bonds12

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

diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4291732) has the molecular formula C31H32FN5O6S2 and a molecular weight of 653.76 g/mol. Its IUPAC name is diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4291732
Molecular FormulaC31H32FN5O6S2
Molecular Weight653.76 g/mol
Exact Mass653.18
IUPAC Namediethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C31H32FN5O6S2/c1-6-42-29(40)24-18(4)25(30(41)43-7-2)45-28(24)34-26(38)19(5)44-31-36-35-23(37(31)22-13-8-10-17(3)14-22)16-33-27(39)20-11-9-12-21(32)15-20/h8-15,19H,6-7,16H2,1-5H3,(H,33,39)(H,34,38)
InChIKeyRXVUSNSQSOJEEH-UHFFFAOYSA-N
XLogP5.49
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-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
ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99657086
methyl 3-({[(4-allyl-5-{1-[(2-thienylcarbonyl)amino]ethyl}-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2959365
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
diethyl 5-[(S)-2-[4-(p-fluorophenyl)-5-(veratroylaminomethyl)-4H-1,2,4-triazol-3-ylthio]propionylamino]-3-methyl-2,4-thiophenedicarboxylate
CID 97955095

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 4291732) is diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3cccc(F)c3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is RXVUSNSQSOJEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O6S2/c1-6-42-29(40)24-18(4)25(30(41)43-7-2)45-28(24)34-26(38)19(5)44-31-36-35-23(37(31)22-13-8-10-17(3)14-22)16-33-27(39)20-11-9-12-21(32)15-20/h8-15,19H,6-7,16H2,1-5H3,(H,33,39)(H,34,38).
What are the key properties of diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 653.76 g/mol, XLogP of 5.49, 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-[[(3-fluorobenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4291732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).