3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C21H24N4O3S — CID 3172269

IUPAC3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C21H24N4O3S/c1-27-9-8-23-21(29)25(13-15-4-3-7-22-12-15)14-17-10-16-11-18(28-2)5-6-19(16)24-20(17)26/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyXVTDGEBMRMGNLC-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.45
Rot. Bonds8

About 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3172269) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3172269
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C21H24N4O3S/c1-27-9-8-23-21(29)25(13-15-4-3-7-22-12-15)14-17-10-16-11-18(28-2)5-6-19(16)24-20(17)26/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyXVTDGEBMRMGNLC-UHFFFAOYSA-N
XLogP2.45
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea 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

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3172262
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137542
3-(3-ethoxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3177069
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171433
3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 997287
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1137543
3-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1137288
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172358
1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1430710
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3177077
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3184525

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 3172269) is 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is COCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is XVTDGEBMRMGNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-27-9-8-23-21(29)25(13-15-4-3-7-22-12-15)14-17-10-16-11-18(28-2)5-6-19(16)24-20(17)26/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,29)(H,24,26).
What are the key properties of 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 412.52 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3172269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).