2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol

C15H12ClNOS — CID 114317994

IUPAC2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNc1ccc2sccc2c1
InChIInChI=1S/C15H12ClNOS/c16-13-2-1-3-14(18)12(13)9-17-11-4-5-15-10(8-11)6-7-19-15/h1-8,17-18H,9H2
InChIKeyGIGGKPJZIWWBTA-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.87
Rot. Bonds3

About 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol

2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol (PubChem CID 114317994) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol.

Molecular Properties

Compound Name2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol
PubChem CID114317994
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol
SMILESOc1cccc(Cl)c1CNc1ccc2sccc2c1
InChIInChI=1S/C15H12ClNOS/c16-13-2-1-3-14(18)12(13)9-17-11-4-5-15-10(8-11)6-7-19-15/h1-8,17-18H,9H2
InChIKeyGIGGKPJZIWWBTA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(4-hydroxy-3-methylanilino)methyl]phenol
CID 113276536
4-[(1-benzothiophen-5-ylamino)methyl]phenol
CID 43687694
2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol
CID 61390955
N-(thiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43687735
3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol
CID 114318031
3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid
CID 103252357
3-[(2-chloro-6-hydroxyphenyl)methylamino]benzoic acid
CID 114317931
2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol
CID 43687645
2-[(1-benzothiophen-5-ylamino)methyl]-5-methoxyphenol
CID 61261763
N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 43687790
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine
CID 43687800
3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588343

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol?
The IUPAC name of 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol (CID 114317994) is 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol.
What is the SMILES notation for 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol?
The canonical SMILES for 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol is Oc1cccc(Cl)c1CNc1ccc2sccc2c1.
What is the InChIKey of 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol?
The InChIKey is GIGGKPJZIWWBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c16-13-2-1-3-14(18)12(13)9-17-11-4-5-15-10(8-11)6-7-19-15/h1-8,17-18H,9H2.
What are the key properties of 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol?
2-[(1-benzothiophen-5-ylamino)methyl]-3-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 2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol is sourced from PubChem (CID 114317994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).