methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C33H40BrN3O6S — CID 68841010

IUPACmethyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC(C(=O)N(C)c3ccccc3C)C3CCNCC3)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C33H40BrN3O6S/c1-20-10-7-8-13-24(20)37(5)31(39)27(21-14-16-35-17-15-21)36-23-12-9-11-22(18-23)29-26(34)28(30(44-29)32(40)41-6)42-19-25(38)43-33(2,3)4/h7-13,18,21,27,35-36H,14-17,19H2,1-6H3
InChIKeyBUHPHMMHRSAYAU-UHFFFAOYSA-N
MW686.67 g/mol
LogP6.44
Rot. Bonds10

About methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68841010) has the molecular formula C33H40BrN3O6S and a molecular weight of 686.67 g/mol. Its IUPAC name is methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID68841010
Molecular FormulaC33H40BrN3O6S
Molecular Weight686.67 g/mol
Exact Mass685.18
IUPAC Namemethyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC(C(=O)N(C)c3ccccc3C)C3CCNCC3)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C33H40BrN3O6S/c1-20-10-7-8-13-24(20)37(5)31(39)27(21-14-16-35-17-15-21)36-23-12-9-11-22(18-23)29-26(34)28(30(44-29)32(40)41-6)42-19-25(38)43-33(2,3)4/h7-13,18,21,27,35-36H,14-17,19H2,1-6H3
InChIKeyBUHPHMMHRSAYAU-UHFFFAOYSA-N
XLogP6.44
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.67
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 68841010) is methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]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-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(NC(C(=O)N(C)c3ccccc3C)C3CCNCC3)c2)c(Br)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is BUHPHMMHRSAYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN3O6S/c1-20-10-7-8-13-24(20)37(5)31(39)27(21-14-16-35-17-15-21)36-23-12-9-11-22(18-23)29-26(34)28(30(44-29)32(40)41-6)42-19-25(38)43-33(2,3)4/h7-13,18,21,27,35-36H,14-17,19H2,1-6H3.
What are the key properties of methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 686.67 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[3-[[2-(N,2-dimethylanilino)-2-oxo-1-piperidin-4-ylethyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68841010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).