2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid

C15H14BrNO2S — CID 114888164

IUPAC2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C15H14BrNO2S/c16-12-4-1-5-13(14(12)15(18)19)17(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9H2,(H,18,19)
InChIKeyRKKQNNWKQOUNMV-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.38
Rot. Bonds5

About 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid

2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid (PubChem CID 114888164) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid
PubChem CID114888164
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C15H14BrNO2S/c16-12-4-1-5-13(14(12)15(18)19)17(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9H2,(H,18,19)
InChIKeyRKKQNNWKQOUNMV-UHFFFAOYSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide
CID 114882097
2-bromo-6-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 114888165
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-5-methylbenzoic acid
CID 62515880
1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone
CID 82966803
2-[cyclopropyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carboxylic acid
CID 113387731
(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940254
4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
(1S)-1-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]propan-1-ol
CID 103959893
4-amino-3-[cyclopropyl(thiophen-2-ylmethyl)amino]benzamide
CID 63356225
4-[cyclopropyl(thiophen-2-ylmethyl)amino]pyrimidine-5-carboxylic acid
CID 114214176
3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779246
4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 63462686

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid (CID 114888164) is 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid is O=C(O)c1c(Br)cccc1N(Cc1cccs1)C1CC1.
What is the InChIKey of 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid?
The InChIKey is RKKQNNWKQOUNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-12-4-1-5-13(14(12)15(18)19)17(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9H2,(H,18,19).
What are the key properties of 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid?
2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid has a molecular weight of 352.25 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 114888164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).