2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one

C18H21NO2S — CID 14721583

IUPAC2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1c2cc(CO)sc2CCC1CNCCc1ccccc1
InChIInChI=1S/C18H21NO2S/c20-12-15-10-16-17(22-15)7-6-14(18(16)21)11-19-9-8-13-4-2-1-3-5-13/h1-5,10,14,19-20H,6-9,11-12H2
InChIKeyNFLUNVLVDZSHCD-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.82
Rot. Bonds6

About 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one

2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 14721583) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID14721583
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1c2cc(CO)sc2CCC1CNCCc1ccccc1
InChIInChI=1S/C18H21NO2S/c20-12-15-10-16-17(22-15)7-6-14(18(16)21)11-19-9-8-13-4-2-1-3-5-13/h1-5,10,14,19-20H,6-9,11-12H2
InChIKeyNFLUNVLVDZSHCD-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-phenylethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10062167
(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one
CID 97355769
2-[(2-phenylethylamino)methyl]cyclopentan-1-one
CID 57039935
2-[(2-phenylethylamino)methyl]cyclopentan-1-one;hydrochloride
CID 70543037
(2S)-2-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 57232456
2-[[2-(4-hydroxy-3-methoxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10448999
4-[(2-phenylethylamino)methyl]cyclohexan-1-amine
CID 59231059
N-[(4-ethylcyclohexyl)methyl]-2-phenylethanamine
CID 55192739
5-[[[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]amino]methyl]-2-methyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 70389419
3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propan-1-amine
CID 63771754
5-[[[2-hydroxy-3-(2-methylphenoxy)cyclopentyl]amino]methyl]-2-phenyl-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 19850242
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-phenylethanamine
CID 116521126

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one (CID 14721583) is 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one is O=C1c2cc(CO)sc2CCC1CNCCc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is NFLUNVLVDZSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c20-12-15-10-16-17(22-15)7-6-14(18(16)21)11-19-9-8-13-4-2-1-3-5-13/h1-5,10,14,19-20H,6-9,11-12H2.
What are the key properties of 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 315.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 14721583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).