[2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone

C17H21NO3S — CID 70706464

IUPAC[2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCCCCC2c2ccco2)o1
InChIInChI=1S/C17H21NO3S/c1-22-12-13-8-9-16(21-13)17(19)18-10-4-2-3-6-14(18)15-7-5-11-20-15/h5,7-9,11,14H,2-4,6,10,12H2,1H3
InChIKeyCERWNXSRFZIVHZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.49
Rot. Bonds4

About [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone

[2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 70706464) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
PubChem CID70706464
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCCCCC2c2ccco2)o1
InChIInChI=1S/C17H21NO3S/c1-22-12-13-8-9-16(21-13)17(19)18-10-4-2-3-6-14(18)15-7-5-11-20-15/h5,7-9,11,14H,2-4,6,10,12H2,1H3
InChIKeyCERWNXSRFZIVHZ-UHFFFAOYSA-N
XLogP4.49
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone with MolForge

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Related Compounds

(2S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 66264410
[2-(furan-2-yl)pyrrolidin-1-yl]-(5-methylsulfonylfuran-2-yl)methanone
CID 86960921
[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
[5-(methylsulfanylmethyl)furan-2-yl]-[2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 70750958
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone
CID 96996576
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 43355781
5-[(2S,4R)-2-(furan-2-yl)-4-methylpiperidine-1-carbonyl]furan-2-carboxylic acid
CID 124692737
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
(4-ethylsulfonylphenyl)-[(2R)-2-(furan-2-yl)piperidin-1-yl]methanone
CID 95352268
(6-chloropyrazin-2-yl)-[2-(furan-2-yl)azepan-1-yl]methanone
CID 102562615
[(2R)-2-(furan-2-yl)azepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 125165574

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The IUPAC name of [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone (CID 70706464) is [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The canonical SMILES for [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone is CSCc1ccc(C(=O)N2CCCCCC2c2ccco2)o1.
What is the InChIKey of [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The InChIKey is CERWNXSRFZIVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-22-12-13-8-9-16(21-13)17(19)18-10-4-2-3-6-14(18)15-7-5-11-20-15/h5,7-9,11,14H,2-4,6,10,12H2,1H3.
What are the key properties of [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
[2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 319.43 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)azepan-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 70706464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).