methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate

C32H38BrN3O6S2 — CID 68835839

About methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate

methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate (PubChem CID 68835839) has the molecular formula C32H38BrN3O6S2 and a molecular weight of 704.71 g/mol. Its IUPAC name is methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate
• PubChem CID: 68835839
• Molecular Formula: C32H38BrN3O6S2
• Molecular Weight: 704.71 g/mol
• Exact Mass: 703.14
• IUPAC Name: methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4SC)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H38BrN3O6S2/c1-32(2,3)42-25(37)19-41-27-26(33)28(44-29(27)30(38)40-4)21-9-8-10-22(17-21)34-18-20-13-15-36(16-14-20)31(39)35-23-11-6-7-12-24(23)43-5/h6-12,17,20,34H,13-16,18-19H2,1-5H3,(H,35,39)
• InChIKey: KMBJZAUXDTZBEL-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.71
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate?

The IUPAC name of methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate (CID 68835839) is methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4SC)CC3)c2)c(Br)c1OCC(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate?

The InChIKey is KMBJZAUXDTZBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN3O6S2/c1-32(2,3)42-25(37)19-41-27-26(33)28(44-29(27)30(38)40-4)21-9-8-10-22(17-21)34-18-20-13-15-36(16-14-20)31(39)35-23-11-6-7-12-24(23)43-5/h6-12,17,20,34H,13-16,18-19H2,1-5H3,(H,35,39).

What are the key properties of methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate?

methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate has a molecular weight of 704.71 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 68835839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).