(2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide

C22H23N3O5 — CID 135702733

About (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 135702733) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 135702733
• Molecular Formula: C22H23N3O5
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.16
• IUPAC Name: (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
• SMILES: CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)[C@@H]1Cc2ccccc2O1
• InChI: InChI=1S/C22H23N3O5/c1-4-25(22(27)19-9-13-7-5-6-8-16(13)30-19)12-20-23-15-11-18(29-3)17(28-2)10-14(15)21(26)24-20/h5-8,10-11,19H,4,9,12H2,1-3H3,(H,23,24,26)/t19-/m0/s1
• InChIKey: XNUSLBAEVKUIHD-IBGZPJMESA-N
• XLogP: 2.29
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 135702733) is (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide is CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)[C@@H]1Cc2ccccc2O1.

What is the InChIKey of (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is XNUSLBAEVKUIHD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-25(22(27)19-9-13-7-5-6-8-16(13)30-19)12-20-23-15-11-18(29-3)17(28-2)10-14(15)21(26)24-20/h5-8,10-11,19H,4,9,12H2,1-3H3,(H,23,24,26)/t19-/m0/s1.

What are the key properties of (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide?

(2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135702733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).