1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C27H26N4O3S — CID 153021048

About 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 153021048) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 153021048
• Molecular Formula: C27H26N4O3S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.17
• IUPAC Name: 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc5ccsc5c4)ncnc3cc1OC)C2
• InChI: InChI=1S/C27H26N4O3S/c1-3-26(32)31-18-6-7-19(31)12-20(11-18)34-24-13-21-22(14-23(24)33-2)28-15-29-27(21)30-17-5-4-16-8-9-35-25(16)10-17/h3-5,8-10,13-15,18-20H,1,6-7,11-12H2,2H3,(H,28,29,30)
• InChIKey: VBYCRONRPUVBEA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 153021048) is 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc5ccsc5c4)ncnc3cc1OC)C2.

What is the InChIKey of 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is VBYCRONRPUVBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-3-26(32)31-18-6-7-19(31)12-20(11-18)34-24-13-21-22(14-23(24)33-2)28-15-29-27(21)30-17-5-4-16-8-9-35-25(16)10-17/h3-5,8-10,13-15,18-20H,1,6-7,11-12H2,2H3,(H,28,29,30).

What are the key properties of 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 486.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(1-benzothiophen-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 153021048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).