3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine

C20H24N2O3S — CID 130287044

IUPAC3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCC1CCOC1
InChIInChI=1S/C20H24N2O3S/c1-14-7-8-17-19(11-14)26(23,24)22(2)18-6-4-3-5-16(18)20(17)21-12-15-9-10-25-13-15/h3-8,11,15,20-21H,9-10,12-13H2,1-2H3
InChIKeyKGFALRFSLOWFJX-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.85
Rot. Bonds3

About 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine

3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 130287044) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID130287044
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCC1CCOC1
InChIInChI=1S/C20H24N2O3S/c1-14-7-8-17-19(11-14)26(23,24)22(2)18-6-4-3-5-16(18)20(17)21-12-15-9-10-25-13-15/h3-8,11,15,20-21H,9-10,12-13H2,1-2H3
InChIKeyKGFALRFSLOWFJX-UHFFFAOYSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 130287044) is 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine is Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCC1CCOC1.
What is the InChIKey of 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is KGFALRFSLOWFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14-7-8-17-19(11-14)26(23,24)22(2)18-6-4-3-5-16(18)20(17)21-12-15-9-10-25-13-15/h3-8,11,15,20-21H,9-10,12-13H2,1-2H3.
What are the key properties of 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 372.49 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5,5-dioxo-N-(oxolan-3-ylmethyl)-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 130287044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).