3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid

C16H15NO2S — CID 43774510

IUPAC3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(NC2CSCc3ccccc32)c1
InChIInChI=1S/C16H15NO2S/c18-16(19)11-5-3-6-13(8-11)17-15-10-20-9-12-4-1-2-7-14(12)15/h1-8,15,17H,9-10H2,(H,18,19)
InChIKeyIETRZNCCLCHJGQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.78
Rot. Bonds3

About 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid

3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid (PubChem CID 43774510) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid
PubChem CID43774510
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(NC2CSCc3ccccc32)c1
InChIInChI=1S/C16H15NO2S/c18-16(19)11-5-3-6-13(8-11)17-15-10-20-9-12-4-1-2-7-14(12)15/h1-8,15,17H,9-10H2,(H,18,19)
InChIKeyIETRZNCCLCHJGQ-UHFFFAOYSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid
CID 43789407
3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 116530834
N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783332
2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43786893
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
3-(2,3-dihydro-1H-inden-1-ylamino)benzamide
CID 43202872
3-(thian-4-ylamino)benzoic acid
CID 43511387
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
2-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43789658
4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid
CID 107148944
4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol
CID 106953930

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid (CID 43774510) is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid is O=C(O)c1cccc(NC2CSCc3ccccc32)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid?
The InChIKey is IETRZNCCLCHJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-16(19)11-5-3-6-13(8-11)17-15-10-20-9-12-4-1-2-7-14(12)15/h1-8,15,17H,9-10H2,(H,18,19).
What are the key properties of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid?
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid has a molecular weight of 285.37 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid is sourced from PubChem (CID 43774510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).