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

C27H34BrNO7S — CID 68835269

IUPACmethyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)OC)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=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
InChIKeyOVQBSUBEXUAZIA-UHFFFAOYSA-N
MW596.54 g/mol
LogP6.84
Rot. Bonds8

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 Namemethyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID68835269
Molecular FormulaC27H34BrNO7S
Molecular Weight596.54 g/mol
Exact Mass595.12
IUPAC Namemethyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)OC)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=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
InChIKeyOVQBSUBEXUAZIA-UHFFFAOYSA-N
XLogP6.84
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).