methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate

C37H46N6O7S2 — CID 165034124

About methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate

methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate (PubChem CID 165034124) has the molecular formula C37H46N6O7S2 and a molecular weight of 750.94 g/mol. Its IUPAC name is methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate
• PubChem CID: 165034124
• Molecular Formula: C37H46N6O7S2
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.29
• IUPAC Name: methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate
• SMILES: CCc1nc(C)sc1C(=O)Cc1nc2cc(C(=O)OC)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(=O)OC)cc1SCCCN1CCOCC1
• InChI: InChI=1S/C37H46N6O7S2/c1-6-27-35(52-23(2)40-27)29(44)22-32-41-28-19-25(37(46)49-5)20-30(47-3)34(28)43(32)12-8-7-10-39-33-26(38)18-24(36(45)48-4)21-31(33)51-17-9-11-42-13-15-50-16-14-42/h7-8,18-21,39H,6,9-17,22,38H2,1-5H3/b8-7+
• InChIKey: ICZPEZRGGLXYBQ-BQYQJAHWSA-N
• XLogP: 5.44
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate?

The IUPAC name of methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate (CID 165034124) is methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate.

What is the SMILES notation for methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate?

The canonical SMILES for methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate is CCc1nc(C)sc1C(=O)Cc1nc2cc(C(=O)OC)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(=O)OC)cc1SCCCN1CCOCC1.

What is the InChIKey of methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate?

The InChIKey is ICZPEZRGGLXYBQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C37H46N6O7S2/c1-6-27-35(52-23(2)40-27)29(44)22-32-41-28-19-25(37(46)49-5)20-30(47-3)34(28)43(32)12-8-7-10-39-33-26(38)18-24(36(45)48-4)21-31(33)51-17-9-11-42-13-15-50-16-14-42/h7-8,18-21,39H,6,9-17,22,38H2,1-5H3/b8-7+.

What are the key properties of methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate?

methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate has a molecular weight of 750.94 g/mol, XLogP of 5.44, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropylsulfanyl)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate is sourced from PubChem (CID 165034124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).