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

C29H27F2N5O4S2 — CID 3373269

IUPACethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-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(F)cc2)sc2c1CCCC2
InChIInChI=1S/C29H27F2N5O4S2/c1-2-40-28(39)25-20-8-4-6-10-22(20)42-27(25)33-24(37)16-41-29-35-34-23(36(29)18-13-11-17(30)12-14-18)15-32-26(38)19-7-3-5-9-21(19)31/h3,5,7,9,11-14H,2,4,6,8,10,15-16H2,1H3,(H,32,38)(H,33,37)
InChIKeyDNFQYENYYZLYAZ-UHFFFAOYSA-N
MW611.70 g/mol
LogP5.32
Rot. Bonds10

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

ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3373269) has the molecular formula C29H27F2N5O4S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3373269
Molecular FormulaC29H27F2N5O4S2
Molecular Weight611.70 g/mol
Exact Mass611.15
IUPAC Nameethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-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(F)cc2)sc2c1CCCC2
InChIInChI=1S/C29H27F2N5O4S2/c1-2-40-28(39)25-20-8-4-6-10-22(20)42-27(25)33-24(37)16-41-29-35-34-23(36(29)18-13-11-17(30)12-14-18)15-32-26(38)19-7-3-5-9-21(19)31/h3,5,7,9,11-14H,2,4,6,8,10,15-16H2,1H3,(H,32,38)(H,33,37)
InChIKeyDNFQYENYYZLYAZ-UHFFFAOYSA-N
XLogP5.32
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-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

4,5-Dimethyl-2-[2-(5-phenylaminomethyl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 3130817
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
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-[({[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2202776
methyl 3-({[(4-allyl-5-{1-[(2-thienylcarbonyl)amino]ethyl}-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2959365
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-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2465048
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
Ethyl 2-{2-[(4-cyclohexyl-5-{[(3,4-dimethylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4248107
Ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4383409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-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-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3373269) is ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-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-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-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-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-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(F)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DNFQYENYYZLYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4S2/c1-2-40-28(39)25-20-8-4-6-10-22(20)42-27(25)33-24(37)16-41-29-35-34-23(36(29)18-13-11-17(30)12-14-18)15-32-26(38)19-7-3-5-9-21(19)31/h3,5,7,9,11-14H,2,4,6,8,10,15-16H2,1H3,(H,32,38)(H,33,37).
What are the key properties of ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3373269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).