2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene

C13H11BrNO5S2- — CID 175564455

IUPAC2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene
SMILESCOC(=O)c1ccc(N(c2ccc(Br)s2)S(=O)[O-])c(OC)c1
InChIInChI=1S/C13H12BrNO5S2/c1-19-10-7-8(13(16)20-2)3-4-9(10)15(22(17)18)12-6-5-11(14)21-12/h3-7H,1-2H3,(H,17,18)/p-1
InChIKeyZABRZDCGRCFNLJ-UHFFFAOYSA-M
MW405.27 g/mol
LogP3.24
Rot. Bonds5

About 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene

2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene (PubChem CID 175564455) has the molecular formula C13H11BrNO5S2- and a molecular weight of 405.27 g/mol. Its IUPAC name is 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene.

Molecular Properties

Compound Name2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene
PubChem CID175564455
Molecular FormulaC13H11BrNO5S2-
Molecular Weight405.27 g/mol
Exact Mass403.93
IUPAC Name2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene
SMILESCOC(=O)c1ccc(N(c2ccc(Br)s2)S(=O)[O-])c(OC)c1
InChIInChI=1S/C13H12BrNO5S2/c1-19-10-7-8(13(16)20-2)3-4-9(10)15(22(17)18)12-6-5-11(14)21-12/h3-7H,1-2H3,(H,17,18)/p-1
InChIKeyZABRZDCGRCFNLJ-UHFFFAOYSA-M
XLogP3.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene
CID 175564414
2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine
CID 175564316
2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole
CID 175564425
methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate
CID 43380272
(5-bromothiophen-2-yl)-(3-methoxy-4-methylphenyl)methanone
CID 61103194
methyl 4-amino-3-methoxybenzoate
CID 602411
2-methoxy-5-methoxycarbonylbenzenesulfinic acid
CID 118966054
3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine
CID 175564302
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
CID 174542408
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine
CID 69409174

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene?
The IUPAC name of 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene (CID 175564455) is 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene.
What is the SMILES notation for 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene?
The canonical SMILES for 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene is COC(=O)c1ccc(N(c2ccc(Br)s2)S(=O)[O-])c(OC)c1.
What is the InChIKey of 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene?
The InChIKey is ZABRZDCGRCFNLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12BrNO5S2/c1-19-10-7-8(13(16)20-2)3-4-9(10)15(22(17)18)12-6-5-11(14)21-12/h3-7H,1-2H3,(H,17,18)/p-1.
What are the key properties of 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene?
2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene has a molecular weight of 405.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene is sourced from PubChem (CID 175564455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).