3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione

C25H23N3O5S — CID 55667003

About 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione

3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione (PubChem CID 55667003) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione
• PubChem CID: 55667003
• Molecular Formula: C25H23N3O5S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.14
• IUPAC Name: 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione
• SMILES: COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)Cn1c(=O)[nH]c3ccccc3c1=O)CC2
• InChI: InChI=1S/C25H23N3O5S/c1-32-19-12-15-9-10-27(23(21-8-5-11-34-21)17(15)13-20(19)33-2)22(29)14-28-24(30)16-6-3-4-7-18(16)26-25(28)31/h3-8,11-13,23H,9-10,14H2,1-2H3,(H,26,31)
• InChIKey: WVWWVNDUORTKJF-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione (CID 55667003) is 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)Cn1c(=O)[nH]c3ccccc3c1=O)CC2.

What is the InChIKey of 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione?

The InChIKey is WVWWVNDUORTKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-32-19-12-15-9-10-27(23(21-8-5-11-34-21)17(15)13-20(19)33-2)22(29)14-28-24(30)16-6-3-4-7-18(16)26-25(28)31/h3-8,11-13,23H,9-10,14H2,1-2H3,(H,26,31).

What are the key properties of 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione?

3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione has a molecular weight of 477.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 55667003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).