ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C31H33N5O5S2 — CID 4611107

IUPACethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccc(OC)c3)n2CCc2ccccc2)sc2c1CCC2
InChIInChI=1S/C31H33N5O5S2/c1-3-41-30(39)27-23-13-8-14-24(23)43-29(27)33-26(37)19-42-31-35-34-25(36(31)16-15-20-9-5-4-6-10-20)18-32-28(38)21-11-7-12-22(17-21)40-2/h4-7,9-12,17H,3,8,13-16,18-19H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyRYWHKMSBBBVFQQ-UHFFFAOYSA-N
MW619.77 g/mol
LogP4.92
Rot. Bonds13

About ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4611107) has the molecular formula C31H33N5O5S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4611107
Molecular FormulaC31H33N5O5S2
Molecular Weight619.77 g/mol
Exact Mass619.19
IUPAC Nameethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccc(OC)c3)n2CCc2ccccc2)sc2c1CCC2
InChIInChI=1S/C31H33N5O5S2/c1-3-41-30(39)27-23-13-8-14-24(23)43-29(27)33-26(37)19-42-31-35-34-25(36(31)16-15-20-9-5-4-6-10-20)18-32-28(38)21-11-7-12-22(17-21)40-2/h4-7,9-12,17H,3,8,13-16,18-19H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyRYWHKMSBBBVFQQ-UHFFFAOYSA-N
XLogP4.92
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[4-butyl-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3320817
ethyl 2-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5086230
ethyl 2-[[2-[[5-[[(2-phenylacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4290513
ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4076902
ethyl 2-[[2-[[4-benzyl-5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4125573
ethyl 2-[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3710908
ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[[(3,5-dimethoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5121399
ethyl 2-[[2-[[4-benzyl-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3602322
ethyl 2-[[2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5064295
diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3286686
ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5096504
ethyl 2-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5079083

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4611107) is ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccc(OC)c3)n2CCc2ccccc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is RYWHKMSBBBVFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S2/c1-3-41-30(39)27-23-13-8-14-24(23)43-29(27)33-26(37)19-42-31-35-34-25(36(31)16-15-20-9-5-4-6-10-20)18-32-28(38)21-11-7-12-22(17-21)40-2/h4-7,9-12,17H,3,8,13-16,18-19H2,1-2H3,(H,32,38)(H,33,37).
What are the key properties of ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4611107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).