4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile

C33H33N5O2S — CID 23437936

About 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 23437936) has the molecular formula C33H33N5O2S and a molecular weight of 563.73 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
• PubChem CID: 23437936
• Molecular Formula: C33H33N5O2S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.24
• IUPAC Name: 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2cc(-c3csc(CNCCCN4CCOCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
• InChI: InChI=1S/C33H33N5O2S/c34-19-28-20-36-32-18-26(27-17-30(41-23-27)21-35-9-1-10-38-11-14-39-15-12-38)4-7-31(32)33(28)37-29-5-2-24(3-6-29)16-25-8-13-40-22-25/h2-8,13,17-18,20,22-23,35H,1,9-12,14-16,21H2,(H,36,37)
• InChIKey: QXDNTBHNMNRSOM-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 86.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?

The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 23437936) is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3csc(CNCCCN4CCOCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.

What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?

The InChIKey is QXDNTBHNMNRSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2S/c34-19-28-20-36-32-18-26(27-17-30(41-23-27)21-35-9-1-10-38-11-14-39-15-12-38)4-7-31(32)33(28)37-29-5-2-24(3-6-29)16-25-8-13-40-22-25/h2-8,13,17-18,20,22-23,35H,1,9-12,14-16,21H2,(H,36,37).

What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?

4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 563.73 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(3-morpholin-4-ylpropylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23437936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).