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

C13H19NO2S — CID 43539225

IUPACN,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCNC1CCCS(=O)(=O)c2cc(C)c(C)cc21
InChIInChI=1S/C13H19NO2S/c1-9-7-11-12(14-3)5-4-6-17(15,16)13(11)8-10(9)2/h7-8,12,14H,4-6H2,1-3H3
InChIKeyUEIANTGJEJHQGS-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.13
Rot. Bonds1

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

N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (PubChem CID 43539225) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.

Molecular Properties

Compound NameN,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
PubChem CID43539225
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCNC1CCCS(=O)(=O)c2cc(C)c(C)cc21
InChIInChI=1S/C13H19NO2S/c1-9-7-11-12(14-3)5-4-6-17(15,16)13(11)8-10(9)2/h7-8,12,14H,4-6H2,1-3H3
InChIKeyUEIANTGJEJHQGS-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The IUPAC name of N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (CID 43539225) is N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.
What is the SMILES notation for N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The canonical SMILES for N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is CNC1CCCS(=O)(=O)c2cc(C)c(C)cc21.
What is the InChIKey of N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The InChIKey is UEIANTGJEJHQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-7-11-12(14-3)5-4-6-17(15,16)13(11)8-10(9)2/h7-8,12,14H,4-6H2,1-3H3.
What are the key properties of N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine has a molecular weight of 253.37 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,7,8-trimethyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is sourced from PubChem (CID 43539225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).