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

C32H37BrN2O6S — CID 68836357

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 Name: methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
• PubChem CID: 68836357
• Molecular Formula: C32H37BrN2O6S
• Molecular Weight: 657.63 g/mol
• Exact Mass: 656.16
• IUPAC Name: methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)Nc3ccccc3)c2)c(Br)c1OCC(=O)OC(C)(C)C
• InChI: 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)
• InChIKey: LZXMTHOHDKNOLJ-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.63
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).