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

C27H27N5O5S3 — CID 3686515

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

ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3686515) has the molecular formula C27H27N5O5S3 and a molecular weight of 597.74 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-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-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 3686515
• Molecular Formula: C27H27N5O5S3
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.12
• IUPAC Name: ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-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)c3cccs3)n2-c2ccccc2OC)sc2c1CCC2
• InChI: InChI=1S/C27H27N5O5S3/c1-3-37-26(35)23-16-8-6-11-19(16)40-25(23)29-22(33)15-39-27-31-30-21(14-28-24(34)20-12-7-13-38-20)32(27)17-9-4-5-10-18(17)36-2/h4-5,7,9-10,12-13H,3,6,8,11,14-15H2,1-2H3,(H,28,34)(H,29,33)
• InChIKey: YBDIEKXARREZCG-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-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-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3686515) is ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-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-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-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-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-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)c3cccs3)n2-c2ccccc2OC)sc2c1CCC2.

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

The InChIKey is YBDIEKXARREZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S3/c1-3-37-26(35)23-16-8-6-11-19(16)40-25(23)29-22(33)15-39-27-31-30-21(14-28-24(34)20-12-7-13-38-20)32(27)17-9-4-5-10-18(17)36-2/h4-5,7,9-10,12-13H,3,6,8,11,14-15H2,1-2H3,(H,28,34)(H,29,33).

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

ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 597.74 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-(2-methoxyphenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3686515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).