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

C25H28FN5O4S2 — CID 5053929

IUPACethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2C)sc2c1CCCC2
InChIInChI=1S/C25H28FN5O4S2/c1-4-35-24(34)20-16-10-6-8-12-18(16)37-23(20)28-21(32)14(2)36-25-30-29-19(31(25)3)13-27-22(33)15-9-5-7-11-17(15)26/h5,7,9,11,14H,4,6,8,10,12-13H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyLKTHZAQTGRUDLT-UHFFFAOYSA-N
MW545.66 g/mol
LogP4.12
Rot. Bonds9

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

ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5053929) has the molecular formula C25H28FN5O4S2 and a molecular weight of 545.66 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5053929
Molecular FormulaC25H28FN5O4S2
Molecular Weight545.66 g/mol
Exact Mass545.16
IUPAC Nameethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2C)sc2c1CCCC2
InChIInChI=1S/C25H28FN5O4S2/c1-4-35-24(34)20-16-10-6-8-12-18(16)37-23(20)28-21(32)14(2)36-25-30-29-19(31(25)3)13-27-22(33)15-9-5-7-11-17(15)26/h5,7,9,11,14H,4,6,8,10,12-13H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyLKTHZAQTGRUDLT-UHFFFAOYSA-N
XLogP4.12
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

5-Acetyl-4-methyl-2-[2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 656211
Ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618363
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
Ethyl 5-acetyl-2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2443401
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-{[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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5053929) is ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LKTHZAQTGRUDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S2/c1-4-35-24(34)20-16-10-6-8-12-18(16)37-23(20)28-21(32)14(2)36-25-30-29-19(31(25)3)13-27-22(33)15-9-5-7-11-17(15)26/h5,7,9,11,14H,4,6,8,10,12-13H2,1-3H3,(H,27,33)(H,28,32).
What are the key properties of ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 4.12, 9 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-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5053929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).