2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C38H33N5O4S2 — CID 99669648

About 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 99669648) has the molecular formula C38H33N5O4S2 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 99669648
• Molecular Formula: C38H33N5O4S2
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.20
• IUPAC Name: 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CCOc1cc2c(cc1CN(Cc1nc3sc(-c4ccccc4)cc3c(=O)[nH]1)Cc1nc3sc(-c4ccccc4)cc3c(=O)[nH]1)O[C@@H](C)C2
• InChI: InChI=1S/C38H33N5O4S2/c1-3-46-29-15-25-14-22(2)47-30(25)16-26(29)19-43(20-33-39-35(44)27-17-31(48-37(27)41-33)23-10-6-4-7-11-23)21-34-40-36(45)28-18-32(49-38(28)42-34)24-12-8-5-9-13-24/h4-13,15-18,22H,3,14,19-21H2,1-2H3,(H,39,41,44)(H,40,42,45)/t22-/m0/s1
• InChIKey: HYHHKRZZMYCFBV-QFIPXVFZSA-N
• XLogP: 7.54
• TPSA: 113.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 99669648) is 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCOc1cc2c(cc1CN(Cc1nc3sc(-c4ccccc4)cc3c(=O)[nH]1)Cc1nc3sc(-c4ccccc4)cc3c(=O)[nH]1)O[C@@H](C)C2.

What is the InChIKey of 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is HYHHKRZZMYCFBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C38H33N5O4S2/c1-3-46-29-15-25-14-22(2)47-30(25)16-26(29)19-43(20-33-39-35(44)27-17-31(48-37(27)41-33)23-10-6-4-7-11-23)21-34-40-36(45)28-18-32(49-38(28)42-34)24-12-8-5-9-13-24/h4-13,15-18,22H,3,14,19-21H2,1-2H3,(H,39,41,44)(H,40,42,45)/t22-/m0/s1.

What are the key properties of 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 687.85 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 99669648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).