methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate

C29H29N5O5S2 — CID 18693115

About methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate

methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate (PubChem CID 18693115) has the molecular formula C29H29N5O5S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate
• PubChem CID: 18693115
• Molecular Formula: C29H29N5O5S2
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.16
• IUPAC Name: methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate
• SMILES: CCOC(=O)Oc1nc(-c2ccccc2-c2ccc(Cn3c(SCC)nc4c(C)sc(C(=O)OC)c43)cc2)n(C)n1
• InChI: InChI=1S/C29H29N5O5S2/c1-6-38-29(36)39-27-31-25(33(4)32-27)21-11-9-8-10-20(21)19-14-12-18(13-15-19)16-34-23-22(30-28(34)40-7-2)17(3)41-24(23)26(35)37-5/h8-15H,6-7,16H2,1-5H3
• InChIKey: RQXIHTDWHMDOPI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 110.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate?

The IUPAC name of methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate (CID 18693115) is methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate.

What is the SMILES notation for methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate?

The canonical SMILES for methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate is CCOC(=O)Oc1nc(-c2ccccc2-c2ccc(Cn3c(SCC)nc4c(C)sc(C(=O)OC)c43)cc2)n(C)n1.

What is the InChIKey of methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate?

The InChIKey is RQXIHTDWHMDOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S2/c1-6-38-29(36)39-27-31-25(33(4)32-27)21-11-9-8-10-20(21)19-14-12-18(13-15-19)16-34-23-22(30-28(34)40-7-2)17(3)41-24(23)26(35)37-5/h8-15H,6-7,16H2,1-5H3.

What are the key properties of methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate?

methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate has a molecular weight of 591.72 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[2-(5-ethoxycarbonyloxy-2-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]-2-ethylsulfanyl-6-methylthieno[3,4-d]imidazole-4-carboxylate is sourced from PubChem (CID 18693115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).