methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate

C28H29N3O2S — CID 145137234

About methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate

methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate (PubChem CID 145137234) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate
• PubChem CID: 145137234
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate
• SMILES: C=C/C=C(\C=C/CCC)Cn1c(-c2ccc(-n3ccnc3)cc2C)cc2sc(C(=O)OC)cc21
• InChI: InChI=1S/C28H29N3O2S/c1-5-7-8-10-21(9-6-2)18-31-24(16-26-25(31)17-27(34-26)28(32)33-4)23-12-11-22(15-20(23)3)30-14-13-29-19-30/h6,8-17,19H,2,5,7,18H2,1,3-4H3/b10-8-,21-9+
• InChIKey: AUAJPOGJUITRGP-GMEJTSDOSA-N
• XLogP: 7.12
• TPSA: 49.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate?

The IUPAC name of methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate (CID 145137234) is methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate.

What is the SMILES notation for methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate?

The canonical SMILES for methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate is C=C/C=C(\C=C/CCC)Cn1c(-c2ccc(-n3ccnc3)cc2C)cc2sc(C(=O)OC)cc21.

What is the InChIKey of methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate?

The InChIKey is AUAJPOGJUITRGP-GMEJTSDOSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-5-7-8-10-21(9-6-2)18-31-24(16-26-25(31)17-27(34-26)28(32)33-4)23-12-11-22(15-20(23)3)30-14-13-29-19-30/h6,8-17,19H,2,5,7,18H2,1,3-4H3/b10-8-,21-9+.

What are the key properties of methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate?

methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate has a molecular weight of 471.63 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-imidazol-1-yl-2-methylphenyl)-4-[(Z,2E)-2-prop-2-enylidenehept-3-enyl]thieno[3,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 145137234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).