6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine

C19H24N2O3S — CID 123267020

IUPAC6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCCN1c2ccccc2C(NCCCOC)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H24N2O3S/c1-3-21-17-11-6-4-9-15(17)19(20-13-8-14-24-2)16-10-5-7-12-18(16)25(21,22)23/h4-7,9-12,19-20H,3,8,13-14H2,1-2H3
InChIKeyNIAMJAZJOWBFEJ-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.93
Rot. Bonds6

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

6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine (PubChem CID 123267020) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine.

Molecular Properties

Compound Name6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
PubChem CID123267020
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCCN1c2ccccc2C(NCCCOC)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H24N2O3S/c1-3-21-17-11-6-4-9-15(17)19(20-13-8-14-24-2)16-10-5-7-12-18(16)25(21,22)23/h4-7,9-12,19-20H,3,8,13-14H2,1-2H3
InChIKeyNIAMJAZJOWBFEJ-UHFFFAOYSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
The IUPAC name of 6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine (CID 123267020) is 6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine.
What is the SMILES notation for 6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
The canonical SMILES for 6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine is CCN1c2ccccc2C(NCCCOC)c2ccccc2S1(=O)=O.
What is the InChIKey of 6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
The InChIKey is NIAMJAZJOWBFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-3-21-17-11-6-4-9-15(17)19(20-13-8-14-24-2)16-10-5-7-12-18(16)25(21,22)23/h4-7,9-12,19-20H,3,8,13-14H2,1-2H3.
What are the key properties of 6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine has a molecular weight of 360.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(3-methoxypropyl)-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine is sourced from PubChem (CID 123267020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).