ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H32FN5O5S2 — CID 4049689

IUPACethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(OCC)cc2)sc2c1CCCC2
InChIInChI=1S/C31H32FN5O5S2/c1-3-41-20-15-13-19(14-16-20)37-25(17-33-28(39)21-9-5-7-11-23(21)32)35-36-31(37)43-18-26(38)34-29-27(30(40)42-4-2)22-10-6-8-12-24(22)44-29/h5,7,9,11,13-16H,3-4,6,8,10,12,17-18H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyLTSZULJHIBDROY-UHFFFAOYSA-N
MW637.76 g/mol
LogP5.58
Rot. Bonds12

About ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4049689) has the molecular formula C31H32FN5O5S2 and a molecular weight of 637.76 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4049689
Molecular FormulaC31H32FN5O5S2
Molecular Weight637.76 g/mol
Exact Mass637.18
IUPAC Nameethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(OCC)cc2)sc2c1CCCC2
InChIInChI=1S/C31H32FN5O5S2/c1-3-41-20-15-13-19(14-16-20)37-25(17-33-28(39)21-9-5-7-11-23(21)32)35-36-31(37)43-18-26(38)34-29-27(30(40)42-4-2)22-10-6-8-12-24(22)44-29/h5,7,9,11,13-16H,3-4,6,8,10,12,17-18H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyLTSZULJHIBDROY-UHFFFAOYSA-N
XLogP5.58
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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
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
4-(N,N-dimethylsulfamoyl)-N-((4-(4-ethoxyphenyl)-5-((2-((4-fluorophenyl)amino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)benzamide
CID 3464961
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
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
2-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16293526

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4049689) is ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(OCC)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LTSZULJHIBDROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O5S2/c1-3-41-20-15-13-19(14-16-20)37-25(17-33-28(39)21-9-5-7-11-23(21)32)35-36-31(37)43-18-26(38)34-29-27(30(40)42-4-2)22-10-6-8-12-24(22)44-29/h5,7,9,11,13-16H,3-4,6,8,10,12,17-18H2,1-2H3,(H,33,39)(H,34,38).
What are the key properties of ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 637.76 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4049689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).