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

C19H22BrNO7S2 — CID 68835396

IUPACmethyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(NS(C)(=O)=O)cc2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrNO7S2/c1-19(2,3)28-13(22)10-27-15-14(20)16(29-17(15)18(23)26-4)11-6-8-12(9-7-11)21-30(5,24)25/h6-9,21H,10H2,1-5H3
InChIKeyNIGPGVPHQQYJCJ-UHFFFAOYSA-N
MW520.42 g/mol
LogP4.06
Rot. Bonds7

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

methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68835396) has the molecular formula C19H22BrNO7S2 and a molecular weight of 520.42 g/mol. Its IUPAC name is methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID68835396
Molecular FormulaC19H22BrNO7S2
Molecular Weight520.42 g/mol
Exact Mass519.00
IUPAC Namemethyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(NS(C)(=O)=O)cc2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrNO7S2/c1-19(2,3)28-13(22)10-27-15-14(20)16(29-17(15)18(23)26-4)11-6-8-12(9-7-11)21-30(5,24)25/h6-9,21H,10H2,1-5H3
InChIKeyNIGPGVPHQQYJCJ-UHFFFAOYSA-N
XLogP4.06
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 68835396) is methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(NS(C)(=O)=O)cc2)c(Br)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is NIGPGVPHQQYJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO7S2/c1-19(2,3)28-13(22)10-27-15-14(20)16(29-17(15)18(23)26-4)11-6-8-12(9-7-11)21-30(5,24)25/h6-9,21H,10H2,1-5H3.
What are the key properties of methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 520.42 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68835396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).