1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C27H23ClN4O5S — CID 164897724

About 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 164897724) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 164897724
• Molecular Formula: C27H23ClN4O5S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.11
• IUPAC Name: 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: CNC(=O)c1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(Cl)s4)cc3)ccnc2cc1OC
• InChI: InChI=1S/C27H23ClN4O5S/c1-30-24(33)18-13-17-19(14-21(18)36-2)31-12-9-20(17)37-16-5-3-15(4-6-16)32(23-8-7-22(28)38-23)26(35)27(10-11-27)25(29)34/h3-9,12-14H,10-11H2,1-2H3,(H2,29,34)(H,30,33)
• InChIKey: ZWYGWQWFWGKZJZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 123.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 164897724) is 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is CNC(=O)c1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(Cl)s4)cc3)ccnc2cc1OC.

What is the InChIKey of 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is ZWYGWQWFWGKZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c1-30-24(33)18-13-17-19(14-21(18)36-2)31-12-9-20(17)37-16-5-3-15(4-6-16)32(23-8-7-22(28)38-23)26(35)27(10-11-27)25(29)34/h3-9,12-14H,10-11H2,1-2H3,(H2,29,34)(H,30,33).

What are the key properties of 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 551.02 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(5-chlorothiophen-2-yl)-1-N'-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 164897724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).