4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid

C13H11BrO3S2 — CID 79139067

IUPAC4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H11BrO3S2/c1-17-11-3-2-9(14)4-8(11)6-18-10-5-12(13(15)16)19-7-10/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyZRLKLNMRPGNCNZ-UHFFFAOYSA-N
MW359.27 g/mol
LogP4.51
Rot. Bonds5

About 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79139067) has the molecular formula C13H11BrO3S2 and a molecular weight of 359.27 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79139067
Molecular FormulaC13H11BrO3S2
Molecular Weight359.27 g/mol
Exact Mass357.93
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H11BrO3S2/c1-17-11-3-2-9(14)4-8(11)6-18-10-5-12(13(15)16)19-7-10/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyZRLKLNMRPGNCNZ-UHFFFAOYSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79131887
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140243
N-[4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 8819584
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 103046320
2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid
CID 59700975
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene
CID 55137803
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
CID 79133877

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79139067) is 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid is COc1ccc(Br)cc1CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is ZRLKLNMRPGNCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S2/c1-17-11-3-2-9(14)4-8(11)6-18-10-5-12(13(15)16)19-7-10/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 359.27 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79139067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).