4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol

C15H12ClNOS — CID 90831548

IUPAC4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol
SMILESOc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C15H12ClNOS/c16-12-8-10(4-5-14(12)18)9-17-13-2-1-3-15-11(13)6-7-19-15/h1-8,17-18H,9H2
InChIKeyCBBYPJQQEXEBQN-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.87
Rot. Bonds3

About 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol

4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol (PubChem CID 90831548) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol.

Molecular Properties

Compound Name4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol
PubChem CID90831548
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol
SMILESOc1ccc(CNc2cccc3sccc23)cc1Cl
InChIInChI=1S/C15H12ClNOS/c16-12-8-10(4-5-14(12)18)9-17-13-2-1-3-15-11(13)6-7-19-15/h1-8,17-18H,9H2
InChIKeyCBBYPJQQEXEBQN-UHFFFAOYSA-N
XLogP4.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol?
The IUPAC name of 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol (CID 90831548) is 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol.
What is the SMILES notation for 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol?
The canonical SMILES for 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol is Oc1ccc(CNc2cccc3sccc23)cc1Cl.
What is the InChIKey of 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol?
The InChIKey is CBBYPJQQEXEBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-12-8-10(4-5-14(12)18)9-17-13-2-1-3-15-11(13)6-7-19-15/h1-8,17-18H,9H2.
What are the key properties of 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol?
4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol has a molecular weight of 289.79 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzothiophen-4-ylamino)methyl]-2-chlorophenol is sourced from PubChem (CID 90831548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).