(E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione

C32H32N4O4S — CID 58441306

About (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione

(E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione (PubChem CID 58441306) has the molecular formula C32H32N4O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione
• PubChem CID: 58441306
• Molecular Formula: C32H32N4O4S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.21
• IUPAC Name: (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione
• SMILES: C/C=C/C(=O)CCC(=O)N1CCc2ccc(-c3cc4nc(-c5cccc(O)c5)nc(N5CCOCC5)c4s3)cc2C1
• InChI: InChI=1S/C32H32N4O4S/c1-2-4-25(37)9-10-29(39)36-12-11-21-7-8-22(17-24(21)20-36)28-19-27-30(41-28)32(35-13-15-40-16-14-35)34-31(33-27)23-5-3-6-26(38)18-23/h2-8,17-19,38H,9-16,20H2,1H3/b4-2+
• InChIKey: YPUWXTRGKKIDIM-DUXPYHPUSA-N
• XLogP: 5.38
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione?

The IUPAC name of (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione (CID 58441306) is (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione.

What is the SMILES notation for (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione?

The canonical SMILES for (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)N1CCc2ccc(-c3cc4nc(-c5cccc(O)c5)nc(N5CCOCC5)c4s3)cc2C1.

What is the InChIKey of (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione?

The InChIKey is YPUWXTRGKKIDIM-DUXPYHPUSA-N. The full InChI is InChI=1S/C32H32N4O4S/c1-2-4-25(37)9-10-29(39)36-12-11-21-7-8-22(17-24(21)20-36)28-19-27-30(41-28)32(35-13-15-40-16-14-35)34-31(33-27)23-5-3-6-26(38)18-23/h2-8,17-19,38H,9-16,20H2,1H3/b4-2+.

What are the key properties of (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione?

(E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione has a molecular weight of 568.70 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione is sourced from PubChem (CID 58441306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).