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

C18H22N2O3S — CID 123521061

IUPACN-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H22N2O3S/c1-20-16-10-5-3-8-14(16)18(19-12-7-13-23-2)15-9-4-6-11-17(15)24(20,21)22/h3-6,8-11,18-19H,7,12-13H2,1-2H3
InChIKeyNZDDFZRTSXKNDS-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.54
Rot. Bonds5

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

N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine (PubChem CID 123521061) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
PubChem CID123521061
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H22N2O3S/c1-20-16-10-5-3-8-14(16)18(19-12-7-13-23-2)15-9-4-6-11-17(15)24(20,21)22/h3-6,8-11,18-19H,7,12-13H2,1-2H3
InChIKeyNZDDFZRTSXKNDS-UHFFFAOYSA-N
XLogP2.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.54
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 N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
The IUPAC name of N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine (CID 123521061) is N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine.
What is the SMILES notation for N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
The canonical SMILES for N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine is COCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
The InChIKey is NZDDFZRTSXKNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-20-16-10-5-3-8-14(16)18(19-12-7-13-23-2)15-9-4-6-11-17(15)24(20,21)22/h3-6,8-11,18-19H,7,12-13H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine has a molecular weight of 346.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine is sourced from PubChem (CID 123521061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).