5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C21H22N4O5S — CID 171590096

IUPAC5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc2c(cc1N1CC(=O)NS1(=O)=O)cc(NCCc1ccccc1)c(=O)n2C
InChIInChI=1S/C21H22N4O5S/c1-24-17-12-19(30-2)18(25-13-20(26)23-31(25,28)29)11-15(17)10-16(21(24)27)22-9-8-14-6-4-3-5-7-14/h3-7,10-12,22H,8-9,13H2,1-2H3,(H,23,26)
InChIKeyIGLMSYUTFBWQJI-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.38
Rot. Bonds6

About 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171590096) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171590096
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc2c(cc1N1CC(=O)NS1(=O)=O)cc(NCCc1ccccc1)c(=O)n2C
InChIInChI=1S/C21H22N4O5S/c1-24-17-12-19(30-2)18(25-13-20(26)23-31(25,28)29)11-15(17)10-16(21(24)27)22-9-8-14-6-4-3-5-7-14/h3-7,10-12,22H,8-9,13H2,1-2H3,(H,23,26)
InChIKeyIGLMSYUTFBWQJI-UHFFFAOYSA-N
XLogP1.38
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one 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

5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970101
5-[6-methoxy-2-(3-methylbutyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171590069
5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158712105
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68837768
5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
CID 68838620
4,5-dimethoxy-2-(2-phenylethylamino)benzamide
CID 141146407
7-fluoro-6-(2-phenylethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 126785303
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide
CID 24955385
5-[2-hydroxy-4-(2-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970105
5-[4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242184

Frequently Asked Questions

What is the IUPAC name of 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171590096) is 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1cc2c(cc1N1CC(=O)NS1(=O)=O)cc(NCCc1ccccc1)c(=O)n2C.
What is the InChIKey of 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is IGLMSYUTFBWQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-24-17-12-19(30-2)18(25-13-20(26)23-31(25,28)29)11-15(17)10-16(21(24)27)22-9-8-14-6-4-3-5-7-14/h3-7,10-12,22H,8-9,13H2,1-2H3,(H,23,26).
What are the key properties of 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 442.50 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methoxy-1-methyl-2-oxo-3-(2-phenylethylamino)quinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171590096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).