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

C30H37N5O5S2 — CID 3320818

IUPACethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)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)c3cccc(OC)c3)n2C2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C30H37N5O5S2/c1-3-40-29(38)26-22-14-7-8-15-23(22)42-28(26)32-25(36)18-41-30-34-33-24(35(30)20-11-5-4-6-12-20)17-31-27(37)19-10-9-13-21(16-19)39-2/h9-10,13,16,20H,3-8,11-12,14-15,17-18H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyKQQIGBZHZCRLIY-UHFFFAOYSA-N
MW611.79 g/mol
LogP5.57
Rot. Bonds11

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

ethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3320818) has the molecular formula C30H37N5O5S2 and a molecular weight of 611.79 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)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-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3320818
Molecular FormulaC30H37N5O5S2
Molecular Weight611.79 g/mol
Exact Mass611.22
IUPAC Nameethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)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)c3cccc(OC)c3)n2C2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C30H37N5O5S2/c1-3-40-29(38)26-22-14-7-8-15-23(22)42-28(26)32-25(36)18-41-30-34-33-24(35(30)20-11-5-4-6-12-20)17-31-27(37)19-10-9-13-21(16-19)39-2/h9-10,13,16,20H,3-8,11-12,14-15,17-18H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyKQQIGBZHZCRLIY-UHFFFAOYSA-N
XLogP5.57
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)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

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-{[(3,4-dimethylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4248107
ethyl 2-(2-((4-benzyl-5-((2-fluorobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4386984
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
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
Ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3373269
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxylate
CID 3495244
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)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-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3320818) is ethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)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-cyclohexyl-5-[[(3-methoxybenzoyl)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-cyclohexyl-5-[[(3-methoxybenzoyl)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)c3cccc(OC)c3)n2C2CCCCC2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KQQIGBZHZCRLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5S2/c1-3-40-29(38)26-22-14-7-8-15-23(22)42-28(26)32-25(36)18-41-30-34-33-24(35(30)20-11-5-4-6-12-20)17-31-27(37)19-10-9-13-21(16-19)39-2/h9-10,13,16,20H,3-8,11-12,14-15,17-18H2,1-2H3,(H,31,37)(H,32,36).
What are the key properties of ethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)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 611.79 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-cyclohexyl-5-[[(3-methoxybenzoyl)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 3320818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).