1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea

C31H31FN6O6S — CID 138961743

About 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea

1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea (PubChem CID 138961743) has the molecular formula C31H31FN6O6S and a molecular weight of 634.69 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea
• PubChem CID: 138961743
• Molecular Formula: C31H31FN6O6S
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.20
• IUPAC Name: 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea
• SMILES: COc1cc2c(Oc3ccc(N(/N=C/c4ccccc4[N+](=O)[O-])C(N)=S)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C31H31FN6O6S/c1-41-29-18-23-25(19-30(29)43-14-4-11-36-12-15-42-16-13-36)34-10-9-27(23)44-28-8-7-22(17-24(28)32)37(31(33)45)35-20-21-5-2-3-6-26(21)38(39)40/h2-3,5-10,17-20H,4,11-16H2,1H3,(H2,33,45)/b35-20+
• InChIKey: HVIIDMOLRDULBW-JEPNHJGPSA-N
• XLogP: 5.27
• TPSA: 137.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea?

The IUPAC name of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea (CID 138961743) is 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea.

What is the SMILES notation for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea?

The canonical SMILES for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea is COc1cc2c(Oc3ccc(N(/N=C/c4ccccc4[N+](=O)[O-])C(N)=S)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea?

The InChIKey is HVIIDMOLRDULBW-JEPNHJGPSA-N. The full InChI is InChI=1S/C31H31FN6O6S/c1-41-29-18-23-25(19-30(29)43-14-4-11-36-12-15-42-16-13-36)34-10-9-27(23)44-28-8-7-22(17-24(28)32)37(31(33)45)35-20-21-5-2-3-6-26(21)38(39)40/h2-3,5-10,17-20H,4,11-16H2,1H3,(H2,33,45)/b35-20+.

What are the key properties of 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea?

1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea has a molecular weight of 634.69 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 138961743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).