7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide

C17H21NO4S — CID 86265197

IUPAC7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCSC3CCOCC3)oc12
InChIInChI=1S/C17H21NO4S/c1-20-14-4-2-3-12-11-15(22-16(12)14)17(19)18-7-10-23-13-5-8-21-9-6-13/h2-4,11,13H,5-10H2,1H3,(H,18,19)
InChIKeyHXCYGSAJTLGDDD-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.08
Rot. Bonds6

About 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide

7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 86265197) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide
PubChem CID86265197
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCSC3CCOCC3)oc12
InChIInChI=1S/C17H21NO4S/c1-20-14-4-2-3-12-11-15(22-16(12)14)17(19)18-7-10-23-13-5-8-21-9-6-13/h2-4,11,13H,5-10H2,1H3,(H,18,19)
InChIKeyHXCYGSAJTLGDDD-UHFFFAOYSA-N
XLogP3.08
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-7-methoxy-1-benzofuran-2-carboxamide
CID 78870029
7-methoxy-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 78867681
7-methoxy-N-methyl-1-benzofuran-2-carboxamide
CID 53281820
N-[2-(1-benzofuran-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 99809958
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78865957
N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 71781506
N-(3-ethyl-2-morpholin-4-ylpentyl)-7-methoxy-1-benzofuran-2-carboxamide
CID 78869073
N-[(2S)-2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 95982356
7-methoxy-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 121083749
N-[3-(4-benzylpiperazin-1-yl)propyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78866653
7-methoxy-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 122318745
N-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 98783372

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide (CID 86265197) is 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)NCCSC3CCOCC3)oc12.
What is the InChIKey of 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is HXCYGSAJTLGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-20-14-4-2-3-12-11-15(22-16(12)14)17(19)18-7-10-23-13-5-8-21-9-6-13/h2-4,11,13H,5-10H2,1H3,(H,18,19).
What are the key properties of 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide?
7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 335.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86265197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).