4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid

C13H11BrClNO2S — CID 102833595

IUPAC4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C13H11BrClNO2S/c1-7-4-8(13(17)18)2-3-11(7)16-6-9-5-10(14)12(15)19-9/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyYZFHGYRSLVWZSF-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.78
Rot. Bonds4

About 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid

4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid (PubChem CID 102833595) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
PubChem CID102833595
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Name4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C13H11BrClNO2S/c1-7-4-8(13(17)18)2-3-11(7)16-6-9-5-10(14)12(15)19-9/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyYZFHGYRSLVWZSF-UHFFFAOYSA-N
XLogP4.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
CID 102833297
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-N,3-dimethylbenzamide
CID 102833731
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 63120657
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 54883669
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 43706863
N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide
CID 102831933
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid (CID 102833595) is 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1cc(Br)c(Cl)s1.
What is the InChIKey of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid?
The InChIKey is YZFHGYRSLVWZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c1-7-4-8(13(17)18)2-3-11(7)16-6-9-5-10(14)12(15)19-9/h2-5,16H,6H2,1H3,(H,17,18).
What are the key properties of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid?
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid has a molecular weight of 360.66 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 102833595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).