3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid

C11H10BrNO4S — CID 102823118

IUPAC3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid
SMILESO=C(O)c1cc(Br)cc(NC2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C11H10BrNO4S/c12-8-3-7(11(14)15)4-10(5-8)13-9-1-2-18(16,17)6-9/h1-5,9,13H,6H2,(H,14,15)
InChIKeyYKRQNAKWPWGVOZ-UHFFFAOYSA-N
MW332.18 g/mol
LogP1.87
Rot. Bonds3

About 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid

3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid (PubChem CID 102823118) has the molecular formula C11H10BrNO4S and a molecular weight of 332.18 g/mol. Its IUPAC name is 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid
PubChem CID102823118
Molecular FormulaC11H10BrNO4S
Molecular Weight332.18 g/mol
Exact Mass330.95
IUPAC Name3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid
SMILESO=C(O)c1cc(Br)cc(NC2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C11H10BrNO4S/c12-8-3-7(11(14)15)4-10(5-8)13-9-1-2-18(16,17)6-9/h1-5,9,13H,6H2,(H,14,15)
InChIKeyYKRQNAKWPWGVOZ-UHFFFAOYSA-N
XLogP1.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(cyclohexylamino)benzoic acid
CID 82933000
3-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-methylbenzene-1,3-diamine
CID 112647979
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]phenol
CID 2332882
6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81437711
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
3-bromo-5-[(4-methylpiperazin-1-yl)amino]benzoic acid
CID 102823288
3-bromo-5-(piperidin-1-ylamino)benzoic acid
CID 102823286
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]pyrimidine-4-carboxylic acid
CID 107554116
3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine
CID 104777130
5-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide
CID 60704739

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid (CID 102823118) is 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid is O=C(O)c1cc(Br)cc(NC2C=CS(=O)(=O)C2)c1.
What is the InChIKey of 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid?
The InChIKey is YKRQNAKWPWGVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4S/c12-8-3-7(11(14)15)4-10(5-8)13-9-1-2-18(16,17)6-9/h1-5,9,13H,6H2,(H,14,15).
What are the key properties of 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid?
3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid has a molecular weight of 332.18 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoic acid is sourced from PubChem (CID 102823118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).