7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

C15H23NO2S — CID 43539215

IUPAC7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)(=O)c2cc(C)c(C)cc21
InChIInChI=1S/C15H23NO2S/c1-4-7-16-14-6-5-8-19(17,18)15-10-12(3)11(2)9-13(14)15/h9-10,14,16H,4-8H2,1-3H3
InChIKeyFFVGKWKSFHMOFD-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.91
Rot. Bonds3

About 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (PubChem CID 43539215) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.

Molecular Properties

Compound Name7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
PubChem CID43539215
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)(=O)c2cc(C)c(C)cc21
InChIInChI=1S/C15H23NO2S/c1-4-7-16-14-6-5-8-19(17,18)15-10-12(3)11(2)9-13(14)15/h9-10,14,16H,4-8H2,1-3H3
InChIKeyFFVGKWKSFHMOFD-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The IUPAC name of 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (CID 43539215) is 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.
What is the SMILES notation for 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The canonical SMILES for 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is CCCNC1CCCS(=O)(=O)c2cc(C)c(C)cc21.
What is the InChIKey of 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The InChIKey is FFVGKWKSFHMOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-7-16-14-6-5-8-19(17,18)15-10-12(3)11(2)9-13(14)15/h9-10,14,16H,4-8H2,1-3H3.
What are the key properties of 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine has a molecular weight of 281.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is sourced from PubChem (CID 43539215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).