5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol

C16H17NO2S — CID 43790748

IUPAC5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
SMILESCOc1ccc(NC2CSCc3ccccc32)cc1O
InChIInChI=1S/C16H17NO2S/c1-19-16-7-6-12(8-15(16)18)17-14-10-20-9-11-4-2-3-5-13(11)14/h2-8,14,17-18H,9-10H2,1H3
InChIKeyVSNNYOQLFSZRRL-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.80
Rot. Bonds3

About 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol

5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol (PubChem CID 43790748) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
PubChem CID43790748
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
SMILESCOc1ccc(NC2CSCc3ccccc32)cc1O
InChIInChI=1S/C16H17NO2S/c1-19-16-7-6-12(8-15(16)18)17-14-10-20-9-11-4-2-3-5-13(11)14/h2-8,14,17-18H,9-10H2,1H3
InChIKeyVSNNYOQLFSZRRL-UHFFFAOYSA-N
XLogP3.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 82858219
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
5-[(2,2-dimethyl-1,3-dihydroinden-1-yl)amino]-2-methoxyphenol
CID 82798081
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid
CID 43774510
N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783332
N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81389708
2-[4-(3,4-dihydro-1H-isothiochromen-4-ylamino)phenyl]acetamide
CID 43786893
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174
N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 60936497

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol?
The IUPAC name of 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol (CID 43790748) is 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol.
What is the SMILES notation for 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol?
The canonical SMILES for 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol is COc1ccc(NC2CSCc3ccccc32)cc1O.
What is the InChIKey of 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol?
The InChIKey is VSNNYOQLFSZRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-19-16-7-6-12(8-15(16)18)17-14-10-20-9-11-4-2-3-5-13(11)14/h2-8,14,17-18H,9-10H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol?
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol has a molecular weight of 287.38 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol is sourced from PubChem (CID 43790748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).