[7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone

C18H17N3O2S — CID 90632231

IUPAC[7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
SMILESO=C(c1cnc2ccccc2n1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C18H17N3O2S/c22-18(15-12-19-13-4-1-2-5-14(13)20-15)21-8-7-17(24-11-9-21)16-6-3-10-23-16/h1-6,10,12,17H,7-9,11H2
InChIKeyYLKDVTXJHIPLCD-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.54
Rot. Bonds2

About [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone (PubChem CID 90632231) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone.

Molecular Properties

Compound Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
PubChem CID90632231
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
SMILESO=C(c1cnc2ccccc2n1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C18H17N3O2S/c22-18(15-12-19-13-4-1-2-5-14(13)20-15)21-8-7-17(24-11-9-21)16-6-3-10-23-16/h1-6,10,12,17H,7-9,11H2
InChIKeyYLKDVTXJHIPLCD-UHFFFAOYSA-N
XLogP3.54
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone?
The IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone (CID 90632231) is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone.
What is the SMILES notation for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone?
The canonical SMILES for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone is O=C(c1cnc2ccccc2n1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone?
The InChIKey is YLKDVTXJHIPLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-18(15-12-19-13-4-1-2-5-14(13)20-15)21-8-7-17(24-11-9-21)16-6-3-10-23-16/h1-6,10,12,17H,7-9,11H2.
What are the key properties of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone?
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone has a molecular weight of 339.42 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone is sourced from PubChem (CID 90632231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).