methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate

C17H19BrO5S3 — CID 21057173

IUPACmethyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)c2cc(Br)cc(OC(C)(C)C)c2)c(SC)s1
InChIInChI=1S/C17H19BrO5S3/c1-17(2,3)23-11-6-10(18)7-12(8-11)26(20,21)14-9-13(15(19)22-4)25-16(14)24-5/h6-9H,1-5H3
InChIKeyVBLFAYMXMWBPQU-UHFFFAOYSA-N
MW479.44 g/mol
LogP5.03
Rot. Bonds5

About methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate

methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 21057173) has the molecular formula C17H19BrO5S3 and a molecular weight of 479.44 g/mol. Its IUPAC name is methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate
PubChem CID21057173
Molecular FormulaC17H19BrO5S3
Molecular Weight479.44 g/mol
Exact Mass477.96
IUPAC Namemethyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)c2cc(Br)cc(OC(C)(C)C)c2)c(SC)s1
InChIInChI=1S/C17H19BrO5S3/c1-17(2,3)23-11-6-10(18)7-12(8-11)26(20,21)14-9-13(15(19)22-4)25-16(14)24-5/h6-9H,1-5H3
InChIKeyVBLFAYMXMWBPQU-UHFFFAOYSA-N
XLogP5.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate (CID 21057173) is methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)c2cc(Br)cc(OC(C)(C)C)c2)c(SC)s1.
What is the InChIKey of methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is VBLFAYMXMWBPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO5S3/c1-17(2,3)23-11-6-10(18)7-12(8-11)26(20,21)14-9-13(15(19)22-4)25-16(14)24-5/h6-9H,1-5H3.
What are the key properties of methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 479.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-bromo-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 21057173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).