N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine

C16H20N2O3S2 — CID 10066618

IUPACN,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine
SMILESCN(C)CCOC1c2ccccc2N(C)S(=O)(=O)c2cscc21
InChIInChI=1S/C16H20N2O3S2/c1-17(2)8-9-21-16-12-6-4-5-7-14(12)18(3)23(19,20)15-11-22-10-13(15)16/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyPHKCYVRVFHAAMZ-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.55
Rot. Bonds4

About N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine

N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine (PubChem CID 10066618) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine
PubChem CID10066618
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC NameN,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine
SMILESCN(C)CCOC1c2ccccc2N(C)S(=O)(=O)c2cscc21
InChIInChI=1S/C16H20N2O3S2/c1-17(2)8-9-21-16-12-6-4-5-7-14(12)18(3)23(19,20)15-11-22-10-13(15)16/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyPHKCYVRVFHAAMZ-UHFFFAOYSA-N
XLogP2.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine with MolForge

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Related Compounds

2-[(10,10-dimethyl-9H-anthracen-9-yl)oxy]-N,N-dimethylethanamine
CID 29254
5-methyl-10-(2-piperazin-1-ylethoxy)-10H-thieno[3,2-c][2,1]benzothiazepine 4,4-dioxide
CID 10644300
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 159744266
N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287244
N,N-dimethyl-2-[[(2R)-2-tetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),3,5,7,12,14,16,18-octaenyl]oxy]ethanamine
CID 1203612
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
2-(1-azapentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaen-9-yloxy)-N,N-dimethylethanamine
CID 22763198
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123564075
3,6-dimethyl-5,5-dioxo-N-(4-propan-2-yloxybutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(4-ethoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-ethoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 161036925

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine (CID 10066618) is N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine is CN(C)CCOC1c2ccccc2N(C)S(=O)(=O)c2cscc21.
What is the InChIKey of N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine?
The InChIKey is PHKCYVRVFHAAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-17(2)8-9-21-16-12-6-4-5-7-14(12)18(3)23(19,20)15-11-22-10-13(15)16/h4-7,10-11,16H,8-9H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine?
N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine has a molecular weight of 352.48 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine is sourced from PubChem (CID 10066618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).