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

C18H21IN2O3S — CID 126712998

IUPAC3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)ccc21
InChIInChI=1S/C18H21IN2O3S/c1-21-16-7-4-3-6-14(16)18(20-10-5-11-24-2)15-9-8-13(19)12-17(15)25(21,22)23/h3-4,6-9,12,18,20H,5,10-11H2,1-2H3
InChIKeyNUMQDQAWNSATFT-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.15
Rot. Bonds5

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

3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 126712998) has the molecular formula C18H21IN2O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is 3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID126712998
Molecular FormulaC18H21IN2O3S
Molecular Weight472.35 g/mol
Exact Mass472.03
IUPAC Name3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)ccc21
InChIInChI=1S/C18H21IN2O3S/c1-21-16-7-4-3-6-14(16)18(20-10-5-11-24-2)15-9-8-13(19)12-17(15)25(21,22)23/h3-4,6-9,12,18,20H,5,10-11H2,1-2H3
InChIKeyNUMQDQAWNSATFT-UHFFFAOYSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123564075
3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 153457838
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
N-(3-methoxypropyl)-6-methyl-5,5-dioxo-3-propan-2-ylsulfanyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123509942
ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 126712993
carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)
CID 157324584
carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165015537
N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 159744266
3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 159309207
bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;6-[(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]hexyl formate
CID 158035299
3-fluoro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287075

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 126712998) is 3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)ccc21.
What is the InChIKey of 3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is NUMQDQAWNSATFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O3S/c1-21-16-7-4-3-6-14(16)18(20-10-5-11-24-2)15-9-8-13(19)12-17(15)25(21,22)23/h3-4,6-9,12,18,20H,5,10-11H2,1-2H3.
What are the key properties of 3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 472.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 126712998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).