methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C26H32N4O4S2 — CID 19636485

About methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19636485) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 19636485
• Molecular Formula: C26H32N4O4S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.19
• IUPAC Name: methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2nnc(C(C)Oc3ccc(C)cc3)n2C)sc2c1CCCCCC2
• InChI: InChI=1S/C26H32N4O4S2/c1-16-11-13-18(14-12-16)34-17(2)23-28-29-26(30(23)3)35-15-21(31)27-24-22(25(32)33-4)19-9-7-5-6-8-10-20(19)36-24/h11-14,17H,5-10,15H2,1-4H3,(H,27,31)
• InChIKey: VOOLTACPTRVNPV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19636485) is methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(C(C)Oc3ccc(C)cc3)n2C)sc2c1CCCCCC2.

What is the InChIKey of methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is VOOLTACPTRVNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-16-11-13-18(14-12-16)34-17(2)23-28-29-26(30(23)3)35-15-21(31)27-24-22(25(32)33-4)19-9-7-5-6-8-10-20(19)36-24/h11-14,17H,5-10,15H2,1-4H3,(H,27,31).

What are the key properties of methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 528.70 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-methyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19636485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).