1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea

C26H26N4O2S — CID 1137542

About 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1137542) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 1137542
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
• SMILES: COc1ccc2cc(CN(Cc3cccnc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1
• InChI: InChI=1S/C26H26N4O2S/c1-32-23-10-9-21-14-22(25(31)29-24(21)15-23)18-30(17-20-8-5-12-27-16-20)26(33)28-13-11-19-6-3-2-4-7-19/h2-10,12,14-16H,11,13,17-18H2,1H3,(H,28,33)(H,29,31)
• InChIKey: CJVYQOUXDTVTLL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 1137542) is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea.

What is the SMILES notation for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea?

The canonical SMILES for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccc2cc(CN(Cc3cccnc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1.

What is the InChIKey of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea?

The InChIKey is CJVYQOUXDTVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-32-23-10-9-21-14-22(25(31)29-24(21)15-23)18-30(17-20-8-5-12-27-16-20)26(33)28-13-11-19-6-3-2-4-7-19/h2-10,12,14-16H,11,13,17-18H2,1H3,(H,28,33)(H,29,31).

What are the key properties of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea?

1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 458.59 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1137542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).