5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one

C21H31NO4S — CID 139747383

IUPAC5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1)C(CCSCCCCCCN1CCOCC1)OC2=O
InChIInChI=1S/C21H31NO4S/c1-24-17-6-7-18-19(16-17)20(26-21(18)23)8-15-27-14-5-3-2-4-9-22-10-12-25-13-11-22/h6-7,16,20H,2-5,8-15H2,1H3
InChIKeyNJYFADUQFZTDOM-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.92
Rot. Bonds11

About 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one

5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one (PubChem CID 139747383) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
PubChem CID139747383
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1)C(CCSCCCCCCN1CCOCC1)OC2=O
InChIInChI=1S/C21H31NO4S/c1-24-17-6-7-18-19(16-17)20(26-21(18)23)8-15-27-14-5-3-2-4-9-22-10-12-25-13-11-22/h6-7,16,20H,2-5,8-15H2,1H3
InChIKeyNJYFADUQFZTDOM-UHFFFAOYSA-N
XLogP3.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
CID 139747386
5-methoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 132915596
3-hydroxy-4-[2-(3-methoxyphenoxy)acetyl]-2-(3-morpholin-4-ylpropyl)-2H-furan-5-one
CID 69135269
4-[3-(3-methoxyphenyl)propyl]morpholine
CID 91901626
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
(3S)-5-methoxy-3-methyl-3-(morpholin-4-ylmethyl)-2-benzofuran-1-one
CID 155934480
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ylpropanamide
CID 772656
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381139
N-(2,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylsulfanyl)acetamide
CID 134064364
2-amino-4-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 80503310
1-[4-(9H-fluoren-9-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 139945708

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one (CID 139747383) is 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one is COc1ccc2c(c1)C(CCSCCCCCCN1CCOCC1)OC2=O.
What is the InChIKey of 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one?
The InChIKey is NJYFADUQFZTDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-24-17-6-7-18-19(16-17)20(26-21(18)23)8-15-27-14-5-3-2-4-9-22-10-12-25-13-11-22/h6-7,16,20H,2-5,8-15H2,1H3.
What are the key properties of 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one?
5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one has a molecular weight of 393.55 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[2-(6-morpholin-4-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 139747383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).