N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine

C21H23N3OS2 — CID 3224061

IUPACN-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine
SMILESCOCC/N=C1\Sc2nc3cc(C)c(C)cc3cc2CN1Cc1cccs1
InChIInChI=1S/C21H23N3OS2/c1-14-9-16-11-17-12-24(13-18-5-4-8-26-18)21(22-6-7-25-3)27-20(17)23-19(16)10-15(14)2/h4-5,8-11H,6-7,12-13H2,1-3H3/b22-21-
InChIKeyPKFPLEVYHTVSMP-DQRAZIAOSA-N
MW397.57 g/mol
LogP5.02
Rot. Bonds5

About N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine

N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine (PubChem CID 3224061) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine
PubChem CID3224061
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC NameN-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine
SMILESCOCC/N=C1\Sc2nc3cc(C)c(C)cc3cc2CN1Cc1cccs1
InChIInChI=1S/C21H23N3OS2/c1-14-9-16-11-17-12-24(13-18-5-4-8-26-18)21(22-6-7-25-3)27-20(17)23-19(16)10-15(14)2/h4-5,8-11H,6-7,12-13H2,1-3H3/b22-21-
InChIKeyPKFPLEVYHTVSMP-DQRAZIAOSA-N
XLogP5.02
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine?
The IUPAC name of N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine (CID 3224061) is N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine.
What is the SMILES notation for N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine?
The canonical SMILES for N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine is COCC/N=C1\Sc2nc3cc(C)c(C)cc3cc2CN1Cc1cccs1.
What is the InChIKey of N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine?
The InChIKey is PKFPLEVYHTVSMP-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-14-9-16-11-17-12-24(13-18-5-4-8-26-18)21(22-6-7-25-3)27-20(17)23-19(16)10-15(14)2/h4-5,8-11H,6-7,12-13H2,1-3H3/b22-21-.
What are the key properties of N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine?
N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine has a molecular weight of 397.57 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-7,8-dimethyl-3-(thiophen-2-ylmethyl)-4H-[1,3]thiazino[6,5-b]quinolin-2-imine is sourced from PubChem (CID 3224061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).