methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate

C22H22N2O3S — CID 10250037

IUPACmethyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)sc1c(=O)n(CCCN(C)C)c3ccccc3c12
InChIInChI=1S/C22H22N2O3S/c1-23(2)11-6-12-24-17-8-5-4-7-15(17)19-16-10-9-14(22(26)27-3)13-18(16)28-20(19)21(24)25/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyNXMOPXXVYSJGIO-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.11
Rot. Bonds5

About methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate

methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate (PubChem CID 10250037) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate
PubChem CID10250037
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namemethyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)sc1c(=O)n(CCCN(C)C)c3ccccc3c12
InChIInChI=1S/C22H22N2O3S/c1-23(2)11-6-12-24-17-8-5-4-7-15(17)19-16-10-9-14(22(26)27-3)13-18(16)28-20(19)21(24)25/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyNXMOPXXVYSJGIO-UHFFFAOYSA-N
XLogP4.11
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-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 5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxylate
CID 3235913
5-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
CID 10366763
5-[3-(Dimethylamino)propyl]-9-methoxy-[1]benzothiolo[2,3-c]quinolin-6-one
CID 10428987
N-[3-(dimethylamino)propyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
CID 10894978
5-[3-(Dimethylamino)propyl]-9-methyl-[1]benzothiolo[2,3-c]quinolin-6-one
CID 10948106
N-[3-(dimethylamino)propyl]-6-oxo-N-phenyl-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxamide
CID 10962017
5-[3-(Dimethylamino)propyl]-[1]benzothiolo[2,3-c]quinolin-6-one
CID 11823910
2-(Diethylamino)ethyl 4-{5-ethyl-4-oxo-4H,5H-thieno[3,2-C]quinoline-2-amido}benzoate
CID 16008730
ethyl 2-[3-(dimethylamino)propylcarbamoyl]-6-oxo-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxylate;hydrochloride
CID 60154592
Methyl 5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxylate
CID 10084676
methyl 6-oxo-9-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-2-carboxylate
CID 11362431
methyl 6-oxo-2-(N'-propan-2-ylcarbamimidoyl)-5H-[1]benzothiolo[2,3-c]quinoline-9-carboxylate
CID 11417972

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate?
The IUPAC name of methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate (CID 10250037) is methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate.
What is the SMILES notation for methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate?
The canonical SMILES for methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate is COC(=O)c1ccc2c(c1)sc1c(=O)n(CCCN(C)C)c3ccccc3c12.
What is the InChIKey of methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate?
The InChIKey is NXMOPXXVYSJGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-23(2)11-6-12-24-17-8-5-4-7-15(17)19-16-10-9-14(22(26)27-3)13-18(16)28-20(19)21(24)25/h4-5,7-10,13H,6,11-12H2,1-3H3.
What are the key properties of methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate?
methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(dimethylamino)propyl]-6-oxo-[1]benzothiolo[2,3-c]quinoline-9-carboxylate is sourced from PubChem (CID 10250037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).