N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide

C36H35N5O5S — CID 166086255

About N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide

N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 166086255) has the molecular formula C36H35N5O5S and a molecular weight of 649.77 g/mol. Its IUPAC name is N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide
• PubChem CID: 166086255
• Molecular Formula: C36H35N5O5S
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.24
• IUPAC Name: N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5csc(C(=O)NCc6ccccc6)c5)ccc4OC)ncnc3cc2OC)CC1
• InChI: InChI=1S/C36H35N5O5S/c1-4-34(42)41-14-12-26(13-15-41)46-32-18-27-28(19-31(32)45-3)38-22-39-35(27)40-29-16-24(10-11-30(29)44-2)25-17-33(47-21-25)36(43)37-20-23-8-6-5-7-9-23/h4-11,16-19,21-22,26H,1,12-15,20H2,2-3H3,(H,37,43)(H,38,39,40)
• InChIKey: XDBBDMVDXRSDJW-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide (CID 166086255) is N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5csc(C(=O)NCc6ccccc6)c5)ccc4OC)ncnc3cc2OC)CC1.

What is the InChIKey of N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide?

The InChIKey is XDBBDMVDXRSDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5S/c1-4-34(42)41-14-12-26(13-15-41)46-32-18-27-28(19-31(32)45-3)38-22-39-35(27)40-29-16-24(10-11-30(29)44-2)25-17-33(47-21-25)36(43)37-20-23-8-6-5-7-9-23/h4-11,16-19,21-22,26H,1,12-15,20H2,2-3H3,(H,37,43)(H,38,39,40).

What are the key properties of N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide?

N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 649.77 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 166086255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).