2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid

C14H14BrNO2S — CID 107112113

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H14BrNO2S/c1-9-4-3-5-11(14(17)18)13(9)16(2)7-10-6-12(15)19-8-10/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyMKODTTWAQYEKHN-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.15
Rot. Bonds4

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid

2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid (PubChem CID 107112113) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid
PubChem CID107112113
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H14BrNO2S/c1-9-4-3-5-11(14(17)18)13(9)16(2)7-10-6-12(15)19-8-10/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyMKODTTWAQYEKHN-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 107112043
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 61409828
4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81244059
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
CID 81304608
2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid
CID 107112199
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424057
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(2-methylphenyl)propanamide
CID 62367265
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbenzamide
CID 65307667
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylbenzamide
CID 54983720
3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid
CID 62702540
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 54984120

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid (CID 107112113) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1N(C)Cc1csc(Br)c1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid?
The InChIKey is MKODTTWAQYEKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-9-4-3-5-11(14(17)18)13(9)16(2)7-10-6-12(15)19-8-10/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid has a molecular weight of 340.24 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 107112113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).