methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate

C25H22N6O2S2 — CID 19376790

About methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate

methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate (PubChem CID 19376790) has the molecular formula C25H22N6O2S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate
• PubChem CID: 19376790
• Molecular Formula: C25H22N6O2S2
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.12
• IUPAC Name: methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate
• SMILES: C=CCSc1nc2c(C(=O)OC)sc(C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C25H22N6O2S2/c1-4-13-34-25-26-20-21(15(2)35-22(20)24(32)33-3)31(25)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h4-12H,1,13-14H2,2-3H3,(H,27,28,29,30)
• InChIKey: BQYJCTXKPMXYDX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate?

The IUPAC name of methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate (CID 19376790) is methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate.

What is the SMILES notation for methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate?

The canonical SMILES for methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate is C=CCSc1nc2c(C(=O)OC)sc(C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate?

The InChIKey is BQYJCTXKPMXYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S2/c1-4-13-34-25-26-20-21(15(2)35-22(20)24(32)33-3)31(25)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-27-29-30-28-23/h4-12H,1,13-14H2,2-3H3,(H,27,28,29,30).

What are the key properties of methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate?

methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate has a molecular weight of 502.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-2-prop-2-enylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carboxylate is sourced from PubChem (CID 19376790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).