methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C27H34BrNO7S — CID 68835269

About methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68835269) has the molecular formula C27H34BrNO7S and a molecular weight of 596.54 g/mol. Its IUPAC name is methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
• PubChem CID: 68835269
• Molecular Formula: C27H34BrNO7S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 595.12
• IUPAC Name: methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)OC)c2)c(Br)c1OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34BrNO7S/c1-27(2,3)36-20(30)16-35-22-21(28)23(37-24(22)25(31)33-4)18-12-9-13-19(14-18)29(26(32)34-5)15-17-10-7-6-8-11-17/h9,12-14,17H,6-8,10-11,15-16H2,1-5H3
• InChIKey: OVQBSUBEXUAZIA-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?

The IUPAC name of methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 68835269) is methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

What is the SMILES notation for methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?

The canonical SMILES for methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)OC)c2)c(Br)c1OCC(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?

The InChIKey is OVQBSUBEXUAZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrNO7S/c1-27(2,3)36-20(30)16-35-22-21(28)23(37-24(22)25(31)33-4)18-12-9-13-19(14-18)29(26(32)34-5)15-17-10-7-6-8-11-17/h9,12-14,17H,6-8,10-11,15-16H2,1-5H3.

What are the key properties of methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?

methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 596.54 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68835269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).