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

C31H32FN5O7S2 — CID 5008731

IUPACdiethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-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(OCC)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C31H32FN5O7S2/c1-5-42-20-14-12-19(13-15-20)37-23(16-33-27(39)21-10-8-9-11-22(21)32)35-36-31(37)45-17-24(38)34-28-25(29(40)43-6-2)18(4)26(46-28)30(41)44-7-3/h8-15H,5-7,16-17H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyLXGNEVBMUYLMKY-UHFFFAOYSA-N
MW669.76 g/mol
LogP5.19
Rot. Bonds14

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

diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5008731) has the molecular formula C31H32FN5O7S2 and a molecular weight of 669.76 g/mol. Its IUPAC name is diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID5008731
Molecular FormulaC31H32FN5O7S2
Molecular Weight669.76 g/mol
Exact Mass669.17
IUPAC Namediethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-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(OCC)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C31H32FN5O7S2/c1-5-42-20-14-12-19(13-15-20)37-23(16-33-27(39)21-10-8-9-11-22(21)32)35-36-31(37)45-17-24(38)34-28-25(29(40)43-6-2)18(4)26(46-28)30(41)44-7-3/h8-15H,5-7,16-17H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyLXGNEVBMUYLMKY-UHFFFAOYSA-N
XLogP5.19
TPSA150.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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-[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4564111
Ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 5218889
2-(2-{5-[(4-Methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 649528
Ethyl 2-{2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3320818
Ethyl 2-(2-{[4-(2-methoxyphenyl)-5-{[(thiophen-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3686515
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 2-((5-((4-methoxybenzamido)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 3240369
2,4-Diethyl 3-methyl-5-[2-({4-methyl-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)acetamido]thiophene-2,4-dicarboxylate
CID 4145592
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
4-butoxy-N-((5-((2-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)-4-(3-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)methyl)benzamide
CID 4419425
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

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 5008731) is diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-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(OCC)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is LXGNEVBMUYLMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O7S2/c1-5-42-20-14-12-19(13-15-20)37-23(16-33-27(39)21-10-8-9-11-22(21)32)35-36-31(37)45-17-24(38)34-28-25(29(40)43-6-2)18(4)26(46-28)30(41)44-7-3/h8-15H,5-7,16-17H2,1-4H3,(H,33,39)(H,34,38).
What are the key properties of diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 669.76 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5008731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).