1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea

C32H33Cl2FN6O3S — CID 71680365

About 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea

1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea (PubChem CID 71680365) has the molecular formula C32H33Cl2FN6O3S and a molecular weight of 671.63 g/mol. Its IUPAC name is 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea.

Molecular Properties

• Compound Name: 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea
• PubChem CID: 71680365
• Molecular Formula: C32H33Cl2FN6O3S
• Molecular Weight: 671.63 g/mol
• Exact Mass: 670.17
• IUPAC Name: 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea
• SMILES: COc1cc2c(Oc3ccc(NC(=S)N/N=C/c4ccc(Cl)cc4Cl)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C32H33Cl2FN6O3S/c1-40-11-13-41(14-12-40)10-3-15-43-31-19-27-24(18-30(31)42-2)28(8-9-36-27)44-29-7-6-23(17-26(29)35)38-32(45)39-37-20-21-4-5-22(33)16-25(21)34/h4-9,16-20H,3,10-15H2,1-2H3,(H2,38,39,45)/b37-20+
• InChIKey: PNVQOJBQYGAUFP-HASSKWOGSA-N
• XLogP: 6.82
• TPSA: 83.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.63
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea?

The IUPAC name of 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea (CID 71680365) is 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea.

What is the SMILES notation for 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea?

The canonical SMILES for 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea is COc1cc2c(Oc3ccc(NC(=S)N/N=C/c4ccc(Cl)cc4Cl)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea?

The InChIKey is PNVQOJBQYGAUFP-HASSKWOGSA-N. The full InChI is InChI=1S/C32H33Cl2FN6O3S/c1-40-11-13-41(14-12-40)10-3-15-43-31-19-27-24(18-30(31)42-2)28(8-9-36-27)44-29-7-6-23(17-26(29)35)38-32(45)39-37-20-21-4-5-22(33)16-25(21)34/h4-9,16-20H,3,10-15H2,1-2H3,(H2,38,39,45)/b37-20+.

What are the key properties of 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea?

1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea has a molecular weight of 671.63 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea is sourced from PubChem (CID 71680365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).