4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid

C16H14BrNO2S — CID 60994832

IUPAC4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Br)c2)CCSc2ccccc21
InChIInChI=1S/C16H14BrNO2S/c17-11-4-3-5-12(10-11)18-16(15(19)20)8-9-21-14-7-2-1-6-13(14)16/h1-7,10,18H,8-9H2,(H,19,20)
InChIKeyGRUQXMYJRSTQOJ-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.34
Rot. Bonds3

About 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid

4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid (PubChem CID 60994832) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid
PubChem CID60994832
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Br)c2)CCSc2ccccc21
InChIInChI=1S/C16H14BrNO2S/c17-11-4-3-5-12(10-11)18-16(15(19)20)8-9-21-14-7-2-1-6-13(14)16/h1-7,10,18H,8-9H2,(H,19,20)
InChIKeyGRUQXMYJRSTQOJ-UHFFFAOYSA-N
XLogP4.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid
CID 60994539
methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate
CID 60991788
1-(3-bromoanilino)-2,3-dihydroindene-1-carboxamide
CID 61006539
1-(3-bromoanilino)cyclobutane-1-carboxamide
CID 61006550
1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583012
1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid
CID 79847327
4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid
CID 66189698
4-(cyclopropylamino)-2,3-dihydrothiochromene-4-carboxamide
CID 60795674
1-anilino-2,3-dihydroindene-1-carboxylic acid
CID 12740130
(2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918339
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid?
The IUPAC name of 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid (CID 60994832) is 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid.
What is the SMILES notation for 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid?
The canonical SMILES for 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid is O=C(O)C1(Nc2cccc(Br)c2)CCSc2ccccc21.
What is the InChIKey of 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid?
The InChIKey is GRUQXMYJRSTQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c17-11-4-3-5-12(10-11)18-16(15(19)20)8-9-21-14-7-2-1-6-13(14)16/h1-7,10,18H,8-9H2,(H,19,20).
What are the key properties of 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid?
4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid has a molecular weight of 364.26 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-2,3-dihydrothiochromene-4-carboxylic acid is sourced from PubChem (CID 60994832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).