2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid

C14H14BrNO3S — CID 81304608

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(N(C)Cc2csc(Br)c2)c1
InChIInChI=1S/C14H14BrNO3S/c1-16(7-9-5-13(15)20-8-9)12-6-10(19-2)3-4-11(12)14(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyLOJZNHVZPKMCMY-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.85
Rot. Bonds5

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid

2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid (PubChem CID 81304608) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
PubChem CID81304608
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(N(C)Cc2csc(Br)c2)c1
InChIInChI=1S/C14H14BrNO3S/c1-16(7-9-5-13(15)20-8-9)12-6-10(19-2)3-4-11(12)14(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyLOJZNHVZPKMCMY-UHFFFAOYSA-N
XLogP3.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81306253
2-[ethyl(methyl)amino]-4-methoxybenzoic acid
CID 81304499
4-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81244059
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one
CID 62037158
4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid
CID 107671239
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylbenzamide
CID 54983997
2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid
CID 107112113
N-[(5-bromothiophen-3-yl)methyl]-4-methoxy-N-methylthiophene-2-carboxamide
CID 79467571
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone
CID 54982109
N-[(5-bromothiophen-3-yl)methyl]-6-methoxy-N-methylquinoline-2-carboxamide
CID 86839473
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 78945902
N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide
CID 60580019

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid (CID 81304608) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(N(C)Cc2csc(Br)c2)c1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid?
The InChIKey is LOJZNHVZPKMCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-16(7-9-5-13(15)20-8-9)12-6-10(19-2)3-4-11(12)14(17)18/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid has a molecular weight of 356.24 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 81304608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).