3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one

C16H13ClO3S — CID 54092861

IUPAC3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one
SMILESCOC1=C(Cl)CC2=CC(=O)c3ccc(OC)cc3SC2=C1
InChIInChI=1S/C16H13ClO3S/c1-19-10-3-4-11-13(18)6-9-5-12(17)14(20-2)8-15(9)21-16(11)7-10/h3-4,6-8H,5H2,1-2H3
InChIKeyMVBNCWZJBZKJIE-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.29
Rot. Bonds2

About 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one

3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one (PubChem CID 54092861) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one.

Molecular Properties

Compound Name3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one
PubChem CID54092861
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Name3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one
SMILESCOC1=C(Cl)CC2=CC(=O)c3ccc(OC)cc3SC2=C1
InChIInChI=1S/C16H13ClO3S/c1-19-10-3-4-11-13(18)6-9-5-12(17)14(20-2)8-15(9)21-16(11)7-10/h3-4,6-8H,5H2,1-2H3
InChIKeyMVBNCWZJBZKJIE-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one?
The IUPAC name of 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one (CID 54092861) is 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one.
What is the SMILES notation for 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one?
The canonical SMILES for 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one is COC1=C(Cl)CC2=CC(=O)c3ccc(OC)cc3SC2=C1.
What is the InChIKey of 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one?
The InChIKey is MVBNCWZJBZKJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3S/c1-19-10-3-4-11-13(18)6-9-5-12(17)14(20-2)8-15(9)21-16(11)7-10/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one?
3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one has a molecular weight of 320.80 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,9-dimethoxy-4H-benzo[b][1]benzothiepin-6-one is sourced from PubChem (CID 54092861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).