4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid

C13H12BrNO2S2 — CID 80731457

IUPAC4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1cc(Br)ccc1N
InChIInChI=1S/C13H12BrNO2S2/c1-7-8(4-12(19-7)13(16)17)6-18-11-5-9(14)2-3-10(11)15/h2-5H,6,15H2,1H3,(H,16,17)
InChIKeySNGNJLIGFGJEDZ-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.39
Rot. Bonds4

About 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid

4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80731457) has the molecular formula C13H12BrNO2S2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80731457
Molecular FormulaC13H12BrNO2S2
Molecular Weight358.28 g/mol
Exact Mass356.95
IUPAC Name4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1cc(Br)ccc1N
InChIInChI=1S/C13H12BrNO2S2/c1-7-8(4-12(19-7)13(16)17)6-18-11-5-9(14)2-3-10(11)15/h2-5H,6,15H2,1H3,(H,16,17)
InChIKeySNGNJLIGFGJEDZ-UHFFFAOYSA-N
XLogP4.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
4-[(2,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730073
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80729994
4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730471
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731342
4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730086
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
2-[4-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352521
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide
CID 80746059

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (CID 80731457) is 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CSc1cc(Br)ccc1N.
What is the InChIKey of 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is SNGNJLIGFGJEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S2/c1-7-8(4-12(19-7)13(16)17)6-18-11-5-9(14)2-3-10(11)15/h2-5H,6,15H2,1H3,(H,16,17).
What are the key properties of 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 358.28 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80731457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).