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

C32H34FN5O8S2 — CID 5203118

IUPACdiethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C32H34FN5O8S2/c1-7-45-30(41)25-17(3)26(31(42)46-8-2)48-29(25)35-27(39)18(4)47-32-37-36-24(38(32)21-12-10-20(33)11-13-21)16-34-28(40)19-9-14-22(43-5)23(15-19)44-6/h9-15,18H,7-8,16H2,1-6H3,(H,34,40)(H,35,39)
InChIKeyNBTZWFZHVXUYDG-UHFFFAOYSA-N
MW699.78 g/mol
LogP5.20
Rot. Bonds14

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

diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5203118) has the molecular formula C32H34FN5O8S2 and a molecular weight of 699.78 g/mol. Its IUPAC name is diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID5203118
Molecular FormulaC32H34FN5O8S2
Molecular Weight699.78 g/mol
Exact Mass699.18
IUPAC Namediethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C32H34FN5O8S2/c1-7-45-30(41)25-17(3)26(31(42)46-8-2)48-29(25)35-27(39)18(4)47-32-37-36-24(38(32)21-12-10-20(33)11-13-21)16-34-28(40)19-9-14-22(43-5)23(15-19)44-6/h9-15,18H,7-8,16H2,1-6H3,(H,34,40)(H,35,39)
InChIKeyNBTZWFZHVXUYDG-UHFFFAOYSA-N
XLogP5.20
TPSA159.97 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-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-{[(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
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
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
3,4,5-triethoxy-N-((5-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzamide
CID 4455369
diethyl 5-[(S)-2-[4-(p-fluorophenyl)-5-(veratroylaminomethyl)-4H-1,2,4-triazol-3-ylthio]propionylamino]-3-methyl-2,4-thiophenedicarboxylate
CID 97955095
Ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(3-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3258553
N-{[4-(4-Fluorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-YL)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-YL]methyl}-3,4-dimethoxybenzamide
CID 3552932
Ethyl 2-(2-{[4-(4-ethoxyphenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4049689
Ethyl 2-(2-{[4-(4-ethoxyphenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4126616
Ethyl 2-{2-[(5-{[(3,4-dimethoxyphenyl)formamido]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4200442
2,4-Diethyl 5-(2-{[4-(4-fluorophenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 4302575

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 5203118) is diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is NBTZWFZHVXUYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O8S2/c1-7-45-30(41)25-17(3)26(31(42)46-8-2)48-29(25)35-27(39)18(4)47-32-37-36-24(38(32)21-12-10-20(33)11-13-21)16-34-28(40)19-9-14-22(43-5)23(15-19)44-6/h9-15,18H,7-8,16H2,1-6H3,(H,34,40)(H,35,39).
What are the key properties of diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 699.78 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5203118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).