9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one

C18H12O4S — CID 23431870

IUPAC9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccc(-c3ccco3)cc2Sc2cc(O)cc(O)c21
InChIInChI=1S/C18H12O4S/c19-12-8-14(21)18-13(20)6-11-4-3-10(15-2-1-5-22-15)7-16(11)23-17(18)9-12/h1-5,7-9,19,21H,6H2
InChIKeyCGLDRLPIBHUXEN-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.25
Rot. Bonds1

About 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one

9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 23431870) has the molecular formula C18H12O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one
PubChem CID23431870
Molecular FormulaC18H12O4S
Molecular Weight324.36 g/mol
Exact Mass324.05
IUPAC Name9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccc(-c3ccco3)cc2Sc2cc(O)cc(O)c21
InChIInChI=1S/C18H12O4S/c19-12-8-14(21)18-13(20)6-11-4-3-10(15-2-1-5-22-15)7-16(11)23-17(18)9-12/h1-5,7-9,19,21H,6H2
InChIKeyCGLDRLPIBHUXEN-UHFFFAOYSA-N
XLogP4.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one (CID 23431870) is 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one is O=C1Cc2ccc(-c3ccco3)cc2Sc2cc(O)cc(O)c21.
What is the InChIKey of 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is CGLDRLPIBHUXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4S/c19-12-8-14(21)18-13(20)6-11-4-3-10(15-2-1-5-22-15)7-16(11)23-17(18)9-12/h1-5,7-9,19,21H,6H2.
What are the key properties of 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one?
9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 324.36 g/mol, XLogP of 4.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-2-yl)-2,4-dihydroxy-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 23431870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).