1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone

C23H23N3O3S2 — CID 164824050

About 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone

1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone (PubChem CID 164824050) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone
• PubChem CID: 164824050
• Molecular Formula: C23H23N3O3S2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.12
• IUPAC Name: 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone
• SMILES: COc1cc2nc(C)nc(N[C@@H](C)c3ccc(-c4ccc(C(C)=O)s4)s3)c2cc1OC
• InChI: InChI=1S/C23H23N3O3S2/c1-12(19-6-8-21(30-19)22-9-7-20(31-22)13(2)27)24-23-15-10-17(28-4)18(29-5)11-16(15)25-14(3)26-23/h6-12H,1-5H3,(H,24,25,26)/t12-/m0/s1
• InChIKey: GJOFRQKFICQZFE-LBPRGKRZSA-N
• XLogP: 6.12
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone (CID 164824050) is 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone is COc1cc2nc(C)nc(N[C@@H](C)c3ccc(-c4ccc(C(C)=O)s4)s3)c2cc1OC.

What is the InChIKey of 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone?

The InChIKey is GJOFRQKFICQZFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-12(19-6-8-21(30-19)22-9-7-20(31-22)13(2)27)24-23-15-10-17(28-4)18(29-5)11-16(15)25-14(3)26-23/h6-12H,1-5H3,(H,24,25,26)/t12-/m0/s1.

What are the key properties of 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone?

1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone has a molecular weight of 453.59 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 164824050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).