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

C28H28ClN5O5S2 — CID 5096389

IUPACethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)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)c3ccco3)n2-c2cccc(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C28H28ClN5O5S2/c1-3-38-27(37)23-19-10-4-5-12-21(19)41-26(23)31-24(35)16(2)40-28-33-32-22(15-30-25(36)20-11-7-13-39-20)34(28)18-9-6-8-17(29)14-18/h6-9,11,13-14,16H,3-5,10,12,15H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyBXICKYHYLSUPIA-UHFFFAOYSA-N
MW614.15 g/mol
LogP5.68
Rot. Bonds10

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

ethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5096389) has the molecular formula C28H28ClN5O5S2 and a molecular weight of 614.15 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5096389
Molecular FormulaC28H28ClN5O5S2
Molecular Weight614.15 g/mol
Exact Mass613.12
IUPAC Nameethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)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)c3ccco3)n2-c2cccc(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C28H28ClN5O5S2/c1-3-38-27(37)23-19-10-4-5-12-21(19)41-26(23)31-24(35)16(2)40-28-33-32-22(15-30-25(36)20-11-7-13-39-20)34(28)18-9-6-8-17(29)14-18/h6-9,11,13-14,16H,3-5,10,12,15H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyBXICKYHYLSUPIA-UHFFFAOYSA-N
XLogP5.68
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.15
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4564111
2,4-Diethyl 5-{2-[(5-{[2-(4-chlorophenoxy)acetamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
CID 4652475
ethyl 2-{[({5-[(2-furoylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3243164
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
Diethyl 5-[[2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4275749
N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4549564
Ethyl 2-(2-{[4-(2,5-dimethylphenyl)-5-{[(furan-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3665001
Ethyl 2-{2-[(4-butyl-5-{[(furan-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4079146
ethyl 2-(2-((4-(2,3-dimethylphenyl)-5-((furan-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)propanamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4086938
ethyl 2-[(S)-2-[4-(p-ethoxyphenyl)-5-[(2-furylamino)methyl]-4H-1,2,4-triazol-3-ylthio]propionylamino]-1-thia-5,6,7,8-tetrahydro-4H-azulene-3-carboxylate
CID 97955088
Ethyl 2-{2-[(5-{[2-(4-chlorophenoxy)acetamido]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3415129
2,4-Diethyl 5-{2-[(5-{[(furan-2-YL)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
CID 3419801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)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-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5096389) is ethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)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-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)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-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)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)c3ccco3)n2-c2cccc(Cl)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BXICKYHYLSUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5S2/c1-3-38-27(37)23-19-10-4-5-12-21(19)41-26(23)31-24(35)16(2)40-28-33-32-22(15-30-25(36)20-11-7-13-39-20)34(28)18-9-6-8-17(29)14-18/h6-9,11,13-14,16H,3-5,10,12,15H2,1-2H3,(H,30,36)(H,31,35).
What are the key properties of ethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 614.15 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5096389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).