4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile

C33H24ClN5OS — CID 23438176

About 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile

4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile (PubChem CID 23438176) has the molecular formula C33H24ClN5OS and a molecular weight of 574.11 g/mol. Its IUPAC name is 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile
• PubChem CID: 23438176
• Molecular Formula: C33H24ClN5OS
• Molecular Weight: 574.11 g/mol
• Exact Mass: 573.14
• IUPAC Name: 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2cc(-c3ccc(CNCc4ccncc4)s3)ccc2c1Nc1ccc(Oc2ccccc2)c(Cl)c1
• InChI: InChI=1S/C33H24ClN5OS/c34-29-17-25(7-10-31(29)40-26-4-2-1-3-5-26)39-33-24(18-35)20-38-30-16-23(6-9-28(30)33)32-11-8-27(41-32)21-37-19-22-12-14-36-15-13-22/h1-17,20,37H,19,21H2,(H,38,39)
• InChIKey: GMOYJNSBHZZJMX-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.11
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile?

The IUPAC name of 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile (CID 23438176) is 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile?

The canonical SMILES for 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3ccc(CNCc4ccncc4)s3)ccc2c1Nc1ccc(Oc2ccccc2)c(Cl)c1.

What is the InChIKey of 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile?

The InChIKey is GMOYJNSBHZZJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN5OS/c34-29-17-25(7-10-31(29)40-26-4-2-1-3-5-26)39-33-24(18-35)20-38-30-16-23(6-9-28(30)33)32-11-8-27(41-32)21-37-19-22-12-14-36-15-13-22/h1-17,20,37H,19,21H2,(H,38,39).

What are the key properties of 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile?

4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile has a molecular weight of 574.11 g/mol, XLogP of 8.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-phenoxyanilino)-7-[5-[(pyridin-4-ylmethylamino)methyl]thiophen-2-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).