1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea

C28H35ClN4O4S — CID 1174913

About 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea

1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 1174913) has the molecular formula C28H35ClN4O4S and a molecular weight of 559.13 g/mol. Its IUPAC name is 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea
• PubChem CID: 1174913
• Molecular Formula: C28H35ClN4O4S
• Molecular Weight: 559.13 g/mol
• Exact Mass: 558.21
• IUPAC Name: 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea
• SMILES: COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1OC
• InChI: InChI=1S/C28H35ClN4O4S/c1-19-14-21-16-22(27(34)31-24(21)17-23(19)29)18-33(9-8-32-10-12-37-13-11-32)28(38)30-7-6-20-4-5-25(35-2)26(15-20)36-3/h4-5,14-17H,6-13,18H2,1-3H3,(H,30,38)(H,31,34)
• InChIKey: HEEYLEZWFBFQFC-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.13
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea?

The IUPAC name of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 1174913) is 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea.

What is the SMILES notation for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea?

The canonical SMILES for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea is COc1ccc(CCNC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1OC.

What is the InChIKey of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea?

The InChIKey is HEEYLEZWFBFQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4S/c1-19-14-21-16-22(27(34)31-24(21)17-23(19)29)18-33(9-8-32-10-12-37-13-11-32)28(38)30-7-6-20-4-5-25(35-2)26(15-20)36-3/h4-5,14-17H,6-13,18H2,1-3H3,(H,30,38)(H,31,34).

What are the key properties of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea?

1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 559.13 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 1174913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).