2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one

C30H27N3O5S2 — CID 1288482

About 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1288482) has the molecular formula C30H27N3O5S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 1288482
• Molecular Formula: C30H27N3O5S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.14
• IUPAC Name: 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one
• SMILES: COc1cc2c(cc1OC)CN(C(=O)CSc1nc3scc(-c4ccc(C)o4)c3c(=O)n1-c1ccccc1)CC2
• InChI: InChI=1S/C30H27N3O5S2/c1-18-9-10-23(38-18)22-16-39-28-27(22)29(35)33(21-7-5-4-6-8-21)30(31-28)40-17-26(34)32-12-11-19-13-24(36-2)25(37-3)14-20(19)15-32/h4-10,13-14,16H,11-12,15,17H2,1-3H3
• InChIKey: CIDMWUJIPLWSLY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 86.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 1288482) is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one is COc1cc2c(cc1OC)CN(C(=O)CSc1nc3scc(-c4ccc(C)o4)c3c(=O)n1-c1ccccc1)CC2.

What is the InChIKey of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is CIDMWUJIPLWSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S2/c1-18-9-10-23(38-18)22-16-39-28-27(22)29(35)33(21-7-5-4-6-8-21)30(31-28)40-17-26(34)32-12-11-19-13-24(36-2)25(37-3)14-20(19)15-32/h4-10,13-14,16H,11-12,15,17H2,1-3H3.

What are the key properties of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one?

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 573.70 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1288482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).