3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid

C13H12BrNO2S — CID 43737378

IUPAC3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cc(Br)cs2)cccc1C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-8-11(13(16)17)3-2-4-12(8)15-6-10-5-9(14)7-18-10/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyNCUVPKOKVSRPOC-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.13
Rot. Bonds4

About 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid

3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid (PubChem CID 43737378) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
PubChem CID43737378
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cc(Br)cs2)cccc1C(=O)O
InChIInChI=1S/C13H12BrNO2S/c1-8-11(13(16)17)3-2-4-12(8)15-6-10-5-9(14)7-18-10/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyNCUVPKOKVSRPOC-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
5-[(3-carbamoyl-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79614087
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
CID 81308582
4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81244388
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
5-[(4-bromothiophen-2-yl)methylamino]naphthalen-1-ol
CID 43743059
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 60793136

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid (CID 43737378) is 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid is Cc1c(NCc2cc(Br)cs2)cccc1C(=O)O.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid?
The InChIKey is NCUVPKOKVSRPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8-11(13(16)17)3-2-4-12(8)15-6-10-5-9(14)7-18-10/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid?
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid has a molecular weight of 326.22 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 43737378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).