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

C30H30FN5O6S2 — CID 4595394

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

ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4595394) has the molecular formula C30H30FN5O6S2 and a molecular weight of 639.73 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4595394
• Molecular Formula: C30H30FN5O6S2
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.16
• IUPAC Name: ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)sc2c1CCC2
• InChI: InChI=1S/C30H30FN5O6S2/c1-4-42-29(39)26-20-6-5-7-23(20)44-28(26)33-25(37)16-43-30-35-34-24(36(30)19-11-9-18(31)10-12-19)15-32-27(38)17-8-13-21(40-2)22(14-17)41-3/h8-14H,4-7,15-16H2,1-3H3,(H,32,38)(H,33,37)
• InChIKey: VAXREJBNZRFFJO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-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-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4595394) is ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-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-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-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-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-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)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is VAXREJBNZRFFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O6S2/c1-4-42-29(39)26-20-6-5-7-23(20)44-28(26)33-25(37)16-43-30-35-34-24(36(30)19-11-9-18(31)10-12-19)15-32-27(38)17-8-13-21(40-2)22(14-17)41-3/h8-14H,4-7,15-16H2,1-3H3,(H,32,38)(H,33,37).

What are the key properties of ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 639.73 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4595394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).