4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid

C15H16BrNO2S — CID 114907313

IUPAC4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid
SMILESCCCC(Nc1cc(Br)ccc1C(=O)O)c1cccs1
InChIInChI=1S/C15H16BrNO2S/c1-2-4-12(14-5-3-8-20-14)17-13-9-10(16)6-7-11(13)15(18)19/h3,5-9,12,17H,2,4H2,1H3,(H,18,19)
InChIKeyASSHCODFOVIVQB-UHFFFAOYSA-N
MW354.27 g/mol
LogP5.16
Rot. Bonds6

About 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid

4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid (PubChem CID 114907313) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid
PubChem CID114907313
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid
SMILESCCCC(Nc1cc(Br)ccc1C(=O)O)c1cccs1
InChIInChI=1S/C15H16BrNO2S/c1-2-4-12(14-5-3-8-20-14)17-13-9-10(16)6-7-11(13)15(18)19/h3,5-9,12,17H,2,4H2,1H3,(H,18,19)
InChIKeyASSHCODFOVIVQB-UHFFFAOYSA-N
XLogP5.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.27
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid
CID 81282435
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CID 114902958
4-methoxy-2-(1-thiophen-2-ylpropylamino)benzoic acid
CID 81304393
3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid
CID 107111959
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
4-bromo-2-N-(1-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 65343285
2-bromo-N-(1-thiophen-2-ylbutyl)propanamide
CID 107904985
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
2,4-dibromo-N-(1-thiophen-2-ylpropyl)aniline
CID 43683003
4-amino-N-methyl-3-(1-thiophen-2-ylbutylamino)benzamide
CID 63357349
6-bromo-N-(1-thiophen-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 79528939

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid (CID 114907313) is 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid is CCCC(Nc1cc(Br)ccc1C(=O)O)c1cccs1.
What is the InChIKey of 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid?
The InChIKey is ASSHCODFOVIVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-2-4-12(14-5-3-8-20-14)17-13-9-10(16)6-7-11(13)15(18)19/h3,5-9,12,17H,2,4H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid?
4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid has a molecular weight of 354.27 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid is sourced from PubChem (CID 114907313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).