(7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H28N2O4S — CID 41121257

About (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 41121257) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 41121257
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OCCOc1ccc(C)cc1
• InChI: InChI=1S/C27H28N2O4S/c1-16-4-8-19(9-5-16)32-12-13-33-21-11-7-18(15-22(21)31-3)25-28-26(30)24-20-10-6-17(2)14-23(20)34-27(24)29-25/h4-5,7-9,11,15,17H,6,10,12-14H2,1-3H3,(H,28,29,30)/t17-/m1/s1
• InChIKey: PLBBTPIYWODWTG-QGZVFWFLSA-N
• XLogP: 5.55
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 41121257) is (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OCCOc1ccc(C)cc1.

What is the InChIKey of (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is PLBBTPIYWODWTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-16-4-8-19(9-5-16)32-12-13-33-21-11-7-18(15-22(21)31-3)25-28-26(30)24-20-10-6-17(2)14-23(20)34-27(24)29-25/h4-5,7-9,11,15,17H,6,10,12-14H2,1-3H3,(H,28,29,30)/t17-/m1/s1.

What are the key properties of (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 476.60 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 41121257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).