methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate

C27H31N3O3S — CID 3174181

About methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate

methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate (PubChem CID 3174181) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
• PubChem CID: 3174181
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C27H31N3O3S/c1-17-13-14-19-15-20(25(31)29-24(19)18(17)2)16-30(21-9-5-4-6-10-21)27(34)28-23-12-8-7-11-22(23)26(32)33-3/h7-8,11-15,21H,4-6,9-10,16H2,1-3H3,(H,28,34)(H,29,31)
• InChIKey: KECLBPAYVGHTPD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.46
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 methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?

The IUPAC name of methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate (CID 3174181) is methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?

The canonical SMILES for methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1.

What is the InChIKey of methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?

The InChIKey is KECLBPAYVGHTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-17-13-14-19-15-20(25(31)29-24(19)18(17)2)16-30(21-9-5-4-6-10-21)27(34)28-23-12-8-7-11-22(23)26(32)33-3/h7-8,11-15,21H,4-6,9-10,16H2,1-3H3,(H,28,34)(H,29,31).

What are the key properties of methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate?

methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate has a molecular weight of 477.63 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate is sourced from PubChem (CID 3174181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).