6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C15H23NO2S — CID 82889922

IUPAC6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1c2c(c(C)cc(OC)c2OC)CSCC1C
InChIInChI=1S/C15H23NO2S/c1-9-6-12(17-4)15(18-5)13-11(9)8-19-7-10(2)14(13)16-3/h6,10,14,16H,7-8H2,1-5H3
InChIKeyRBSHMCCABLJESU-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.16
Rot. Bonds3

About 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82889922) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82889922
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1c2c(c(C)cc(OC)c2OC)CSCC1C
InChIInChI=1S/C15H23NO2S/c1-9-6-12(17-4)15(18-5)13-11(9)8-19-7-10(2)14(13)16-3/h6,10,14,16H,7-8H2,1-5H3
InChIKeyRBSHMCCABLJESU-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82889922) is 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CNC1c2c(c(C)cc(OC)c2OC)CSCC1C.
What is the InChIKey of 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is RBSHMCCABLJESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-9-6-12(17-4)15(18-5)13-11(9)8-19-7-10(2)14(13)16-3/h6,10,14,16H,7-8H2,1-5H3.
What are the key properties of 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 281.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82889922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).