ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C21H24ClNO5S — CID 121301642

IUPACethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCOC)cc1CC2CSC
InChIInChI=1S/C21H24ClNO5S/c1-4-27-21(25)16-11-23-14(12-29-3)7-13-8-20(28-6-5-26-2)17(22)9-15(13)18(23)10-19(16)24/h8-11,14H,4-7,12H2,1-3H3
InChIKeyHRIICRUSTFUHRF-UHFFFAOYSA-N
MW437.95 g/mol
LogP3.83
Rot. Bonds8

About ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 121301642) has the molecular formula C21H24ClNO5S and a molecular weight of 437.95 g/mol. Its IUPAC name is ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID121301642
Molecular FormulaC21H24ClNO5S
Molecular Weight437.95 g/mol
Exact Mass437.11
IUPAC Nameethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCOC)cc1CC2CSC
InChIInChI=1S/C21H24ClNO5S/c1-4-27-21(25)16-11-23-14(12-29-3)7-13-8-20(28-6-5-26-2)17(22)9-15(13)18(23)10-19(16)24/h8-11,14H,4-7,12H2,1-3H3
InChIKeyHRIICRUSTFUHRF-UHFFFAOYSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
(6R)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158351498
ethyl 10-chloro-9-(2-hydroxyethoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118284998
ethyl 6-ethyl-9-hydroxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251974
10-chloro-9-ethoxy-6-ethyl-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285313
ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301617
ethyl 10-chloro-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134223825
3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 142344296
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
ethyl 9-(cyclopropylmethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251972
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 138534419

Frequently Asked Questions

What is the IUPAC name of ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 121301642) is ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCOC)cc1CC2CSC.
What is the InChIKey of ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is HRIICRUSTFUHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5S/c1-4-27-21(25)16-11-23-14(12-29-3)7-13-8-20(28-6-5-26-2)17(22)9-15(13)18(23)10-19(16)24/h8-11,14H,4-7,12H2,1-3H3.
What are the key properties of ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 437.95 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 121301642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).