ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H29N5O4S2 — CID 4651482

IUPACethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCC2
InChIInChI=1S/C26H29N5O4S2/c1-3-35-25(33)22-17-9-5-7-11-20(17)37-24(22)28-21(32)15-36-26-30-29-23(31(26)12-13-34-2)18-14-27-19-10-6-4-8-16(18)19/h4,6,8,10,14,27H,3,5,7,9,11-13,15H2,1-2H3,(H,28,32)
InChIKeyFASDUZIORUDZMP-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.92
Rot. Bonds10

About ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4651482) has the molecular formula C26H29N5O4S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4651482
Molecular FormulaC26H29N5O4S2
Molecular Weight539.68 g/mol
Exact Mass539.17
IUPAC Nameethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCC2
InChIInChI=1S/C26H29N5O4S2/c1-3-35-25(33)22-17-9-5-7-11-20(17)37-24(22)28-21(32)15-36-26-30-29-23(31(26)12-13-34-2)18-14-27-19-10-6-4-8-16(18)19/h4,6,8,10,14,27H,3,5,7,9,11-13,15H2,1-2H3,(H,28,32)
InChIKeyFASDUZIORUDZMP-UHFFFAOYSA-N
XLogP4.92
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-(4-methylphenyl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)thiophene-3-carboxylate
CID 1281408
ethyl 2-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3573585
ethyl 2-(2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4125054
1-(1H-indol-3-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16279007
methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2421602
Ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2495978
ethyl 2-{[({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 3238419
ethyl 2-[[2-[[(5E)-5-indol-3-ylidene-4-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4427439
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1536919
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 1281406
Ethyl 2-(3-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)propanamido)-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 1284150
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1304415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4651482) is ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-(1H-indol-3-yl)-4-(2-methoxyethyl)-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-(1H-indol-3-yl)-4-(2-methoxyethyl)-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(-c3c[nH]c4ccccc34)n2CCOC)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FASDUZIORUDZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-3-35-25(33)22-17-9-5-7-11-20(17)37-24(22)28-21(32)15-36-26-30-29-23(31(26)12-13-34-2)18-14-27-19-10-6-4-8-16(18)19/h4,6,8,10,14,27H,3,5,7,9,11-13,15H2,1-2H3,(H,28,32).
What are the key properties of ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 4.92, 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-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4651482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).