(Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide

C27H25N3O4S — CID 143083798

About (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide

(Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide (PubChem CID 143083798) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide
• PubChem CID: 143083798
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide
• SMILES: C=N/C(C)=C(\SC)C(=O)Nc1ccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc2c1
• InChI: InChI=1S/C27H25N3O4S/c1-16(28-2)26(35-5)27(31)30-19-8-6-18-13-20(9-7-17(18)12-19)34-23-10-11-29-22-15-25(33-4)24(32-3)14-21(22)23/h6-15H,2H2,1,3-5H3,(H,30,31)/b26-16-
• InChIKey: IHLQHMDVFIJDBI-QQXSKIMKSA-N
• XLogP: 6.43
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide?

The IUPAC name of (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide (CID 143083798) is (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide.

What is the SMILES notation for (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide?

The canonical SMILES for (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide is C=N/C(C)=C(\SC)C(=O)Nc1ccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc2c1.

What is the InChIKey of (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide?

The InChIKey is IHLQHMDVFIJDBI-QQXSKIMKSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-16(28-2)26(35-5)27(31)30-19-8-6-18-13-20(9-7-17(18)12-19)34-23-10-11-29-22-15-25(33-4)24(32-3)14-21(22)23/h6-15H,2H2,1,3-5H3,(H,30,31)/b26-16-.

What are the key properties of (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide?

(Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide has a molecular weight of 487.58 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-2-yl]-3-(methylideneamino)-2-methylsulfanylbut-2-enamide is sourced from PubChem (CID 143083798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).