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

C30H30FN5O5S2 — CID 3258553

IUPACethyl 2-[[2-[[4-(4-fluorophenyl)-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)n2-c2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C30H30FN5O5S2/c1-3-41-29(39)26-22-9-4-5-10-23(22)43-28(26)33-25(37)17-42-30-35-34-24(36(30)20-13-11-19(31)12-14-20)16-32-27(38)18-7-6-8-21(15-18)40-2/h6-8,11-15H,3-5,9-10,16-17H2,1-2H3,(H,32,38)(H,33,37)
InChIKeySFAFRCSSCVDVDJ-UHFFFAOYSA-N
MW623.73 g/mol
LogP5.19
Rot. Bonds11

About ethyl 2-[[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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 3258553) has the molecular formula C30H30FN5O5S2 and a molecular weight of 623.73 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3258553
Molecular FormulaC30H30FN5O5S2
Molecular Weight623.73 g/mol
Exact Mass623.17
IUPAC Nameethyl 2-[[2-[[4-(4-fluorophenyl)-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)n2-c2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C30H30FN5O5S2/c1-3-41-29(39)26-22-9-4-5-10-23(22)43-28(26)33-25(37)17-42-30-35-34-24(36(30)20-13-11-19(31)12-14-20)16-32-27(38)18-7-6-8-21(15-18)40-2/h6-8,11-15H,3-5,9-10,16-17H2,1-2H3,(H,32,38)(H,33,37)
InChIKeySFAFRCSSCVDVDJ-UHFFFAOYSA-N
XLogP5.19
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[4-(4-fluorophenyl)-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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-5-[[(3-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3258553) is ethyl 2-[[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)n2-c2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[4-(4-fluorophenyl)-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 SFAFRCSSCVDVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O5S2/c1-3-41-29(39)26-22-9-4-5-10-23(22)43-28(26)33-25(37)17-42-30-35-34-24(36(30)20-13-11-19(31)12-14-20)16-32-27(38)18-7-6-8-21(15-18)40-2/h6-8,11-15H,3-5,9-10,16-17H2,1-2H3,(H,32,38)(H,33,37).
What are the key properties of ethyl 2-[[2-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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 623.73 g/mol, XLogP of 5.19, 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-(4-fluorophenyl)-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 3258553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).