3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid

C17H17NO2S — CID 43789407

IUPAC3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid
SMILESCc1c(NC2CSCc3ccccc32)cccc1C(=O)O
InChIInChI=1S/C17H17NO2S/c1-11-13(17(19)20)7-4-8-15(11)18-16-10-21-9-12-5-2-3-6-14(12)16/h2-8,16,18H,9-10H2,1H3,(H,19,20)
InChIKeyXAOROPCIJLDQCJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.09
Rot. Bonds3

About 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid

3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid (PubChem CID 43789407) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid
PubChem CID43789407
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid
SMILESCc1c(NC2CSCc3ccccc32)cccc1C(=O)O
InChIInChI=1S/C17H17NO2S/c1-11-13(17(19)20)7-4-8-15(11)18-16-10-21-9-12-5-2-3-6-14(12)16/h2-8,16,18H,9-10H2,1H3,(H,19,20)
InChIKeyXAOROPCIJLDQCJ-UHFFFAOYSA-N
XLogP4.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid
CID 43774510
4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol
CID 106953930
N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759283
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
N-(2,5-dichlorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757237
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43786893
2-methyl-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043898
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174
3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 43737246
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide
CID 103917224

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid (CID 43789407) is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid is Cc1c(NC2CSCc3ccccc32)cccc1C(=O)O.
What is the InChIKey of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid?
The InChIKey is XAOROPCIJLDQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11-13(17(19)20)7-4-8-15(11)18-16-10-21-9-12-5-2-3-6-14(12)16/h2-8,16,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid?
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methylbenzoic acid has a molecular weight of 299.40 g/mol, XLogP of 4.09, 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)-2-methylbenzoic acid is sourced from PubChem (CID 43789407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).