methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate

C14H14BrNO4S — CID 131984085

IUPACmethyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C(C)(C)Br)c(O)cc2s1
InChIInChI=1S/C14H14BrNO4S/c1-14(2,15)13(19)16-8-4-7-5-11(12(18)20-3)21-10(7)6-9(8)17/h4-6,17H,1-3H3,(H,16,19)
InChIKeyRYOHSPUXJWMRHU-UHFFFAOYSA-N
MW372.24 g/mol
LogP3.51
Rot. Bonds3

About methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate

methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate (PubChem CID 131984085) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate
PubChem CID131984085
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Namemethyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C(C)(C)Br)c(O)cc2s1
InChIInChI=1S/C14H14BrNO4S/c1-14(2,15)13(19)16-8-4-7-5-11(12(18)20-3)21-10(7)6-9(8)17/h4-6,17H,1-3H3,(H,16,19)
InChIKeyRYOHSPUXJWMRHU-UHFFFAOYSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 5-hydroxy-6-methoxy-1-benzothiophene-2-carboxylate
CID 131431329
methyl 5,6-difluoro-1-benzothiophene-2-carboxylate
CID 165347141
methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate
CID 135380507
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 5-fluoro-6-methoxy-1-benzothiophene-2-carboxylate
CID 162421029
(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid
CID 131261754
[(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid
CID 118344677
methyl 6-formyl-1-benzothiophene-2-carboxylate
CID 22012604
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate
CID 118424924
methyl 5-phenyl-1-benzothiophene-2-carboxylate
CID 19007392
ethane;methyl 5-cyclopropyl-1-benzothiophene-2-carboxylate
CID 145106584

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate (CID 131984085) is methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)C(C)(C)Br)c(O)cc2s1.
What is the InChIKey of methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate?
The InChIKey is RYOHSPUXJWMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-14(2,15)13(19)16-8-4-7-5-11(12(18)20-3)21-10(7)6-9(8)17/h4-6,17H,1-3H3,(H,16,19).
What are the key properties of methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate?
methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate has a molecular weight of 372.24 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-bromo-2-methylpropanoyl)amino]-6-hydroxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 131984085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).