4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid

C14H16BrNO3S — CID 83145281

IUPAC4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCSCC1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H16BrNO3S/c15-10-1-2-11(14(18)19)12(8-10)16-13(17)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)
InChIKeyZHPYSSKSINYQCD-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.62
Rot. Bonds4

About 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid

4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid (PubChem CID 83145281) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
PubChem CID83145281
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCSCC1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H16BrNO3S/c15-10-1-2-11(14(18)19)12(8-10)16-13(17)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)
InChIKeyZHPYSSKSINYQCD-UHFFFAOYSA-N
XLogP3.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568
4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
CID 61200340
N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide
CID 83144750
4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83144754
4-chloro-2-[(2-piperidin-4-ylacetyl)amino]benzoic acid
CID 61158830
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
1-(5-bromo-2-chlorophenyl)-2-(thian-4-yl)ethanone
CID 83135686
N-(5-bromo-2-chlorophenyl)-2-cyclobutylacetamide
CID 103707266
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
N-(4-amino-2,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 103144489

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid (CID 83145281) is 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid is O=C(CC1CCSCC1)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
The InChIKey is ZHPYSSKSINYQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c15-10-1-2-11(14(18)19)12(8-10)16-13(17)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid has a molecular weight of 358.26 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 83145281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).