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

C32H37BrN2O6S — CID 68836357

IUPACmethyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccccc3)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C32H37BrN2O6S/c1-32(2,3)41-25(36)20-40-27-26(33)28(42-29(27)30(37)39-4)22-14-11-17-24(18-22)35(19-21-12-7-5-8-13-21)31(38)34-23-15-9-6-10-16-23/h6,9-11,14-18,21H,5,7-8,12-13,19-20H2,1-4H3,(H,34,38)
InChIKeyLZXMTHOHDKNOLJ-UHFFFAOYSA-N
MW657.63 g/mol
LogP8.30
Rot. Bonds9

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

methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68836357) has the molecular formula C32H37BrN2O6S and a molecular weight of 657.63 g/mol. Its IUPAC name is methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID68836357
Molecular FormulaC32H37BrN2O6S
Molecular Weight657.63 g/mol
Exact Mass656.16
IUPAC Namemethyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccccc3)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C32H37BrN2O6S/c1-32(2,3)41-25(36)20-40-27-26(33)28(42-29(27)30(37)39-4)22-14-11-17-24(18-22)35(19-21-12-7-5-8-13-21)31(38)34-23-15-9-6-10-16-23/h6,9-11,14-18,21H,5,7-8,12-13,19-20H2,1-4H3,(H,34,38)
InChIKeyLZXMTHOHDKNOLJ-UHFFFAOYSA-N
XLogP8.30
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.63
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)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(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 68836357) is methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)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(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccccc3)c2)c(Br)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is LZXMTHOHDKNOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN2O6S/c1-32(2,3)41-25(36)20-40-27-26(33)28(42-29(27)30(37)39-4)22-14-11-17-24(18-22)35(19-21-12-7-5-8-13-21)31(38)34-23-15-9-6-10-16-23/h6,9-11,14-18,21H,5,7-8,12-13,19-20H2,1-4H3,(H,34,38).
What are the key properties of methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 657.63 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68836357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).