4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol

C15H16ClNOS — CID 82695773

IUPAC4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol
SMILESCc1cc(NC2CCCc3sc(Cl)cc32)ccc1O
InChIInChI=1S/C15H16ClNOS/c1-9-7-10(5-6-13(9)18)17-12-3-2-4-14-11(12)8-15(16)19-14/h5-8,12,17-18H,2-4H2,1H3
InChIKeyLTSAIOOQMAJYIQ-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.91
Rot. Bonds2

About 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol

4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol (PubChem CID 82695773) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol.

Molecular Properties

Compound Name4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol
PubChem CID82695773
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol
SMILESCc1cc(NC2CCCc3sc(Cl)cc32)ccc1O
InChIInChI=1S/C15H16ClNOS/c1-9-7-10(5-6-13(9)18)17-12-3-2-4-14-11(12)8-15(16)19-14/h5-8,12,17-18H,2-4H2,1H3
InChIKeyLTSAIOOQMAJYIQ-UHFFFAOYSA-N
XLogP4.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenyl]acetamide
CID 82687102
2-chloro-N-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687709
2-chloro-N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686841
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82686736
2-chloro-N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686147
2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687344
2-chloro-N-(3-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252267
2-chloro-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686856
2-chloro-N-(3,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252155
2-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686045
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82687712
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-1-ethylpyridin-2-one
CID 82689662

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol?
The IUPAC name of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol (CID 82695773) is 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol.
What is the SMILES notation for 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol?
The canonical SMILES for 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol is Cc1cc(NC2CCCc3sc(Cl)cc32)ccc1O.
What is the InChIKey of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol?
The InChIKey is LTSAIOOQMAJYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-9-7-10(5-6-13(9)18)17-12-3-2-4-14-11(12)8-15(16)19-14/h5-8,12,17-18H,2-4H2,1H3.
What are the key properties of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol?
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol has a molecular weight of 293.82 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylphenol is sourced from PubChem (CID 82695773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).