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

C29H26N2O3S — CID 40896566

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

(7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 40896566) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is (7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)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-(naphthalen-1-ylmethoxy)phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 40896566
• Molecular Formula: C29H26N2O3S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.17
• IUPAC Name: (7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)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)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H26N2O3S/c1-17-10-12-22-25(14-17)35-29-26(22)28(32)30-27(31-29)19-11-13-23(24(15-19)33-2)34-16-20-8-5-7-18-6-3-4-9-21(18)20/h3-9,11,13,15,17H,10,12,14,16H2,1-2H3,(H,30,31,32)/t17-/m1/s1
• InChIKey: AQSPCSWDEGCZJK-QGZVFWFLSA-N
• XLogP: 6.52
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)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-(naphthalen-1-ylmethoxy)phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 40896566) is (7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)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-(naphthalen-1-ylmethoxy)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-(naphthalen-1-ylmethoxy)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)ccc1OCc1cccc2ccccc12.

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

The InChIKey is AQSPCSWDEGCZJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-17-10-12-22-25(14-17)35-29-26(22)28(32)30-27(31-29)19-11-13-23(24(15-19)33-2)34-16-20-8-5-7-18-6-3-4-9-21(18)20/h3-9,11,13,15,17H,10,12,14,16H2,1-2H3,(H,30,31,32)/t17-/m1/s1.

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

(7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 482.61 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40896566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).