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

C25H24N2O4S — CID 19587884

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

2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 19587884) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 19587884
• Molecular Formula: C25H24N2O4S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.15
• IUPAC Name: 2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1COc1ccccc1OC
• InChI: InChI=1S/C25H24N2O4S/c1-29-18-12-11-15(13-16(18)14-31-20-9-5-4-8-19(20)30-2)23-26-24(28)22-17-7-3-6-10-21(17)32-25(22)27-23/h4-5,8-9,11-13H,3,6-7,10,14H2,1-2H3,(H,26,27,28)
• InChIKey: CSKJRUJQWRHGSA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 19587884) is 2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1COc1ccccc1OC.

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

The InChIKey is CSKJRUJQWRHGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-29-18-12-11-15(13-16(18)14-31-20-9-5-4-8-19(20)30-2)23-26-24(28)22-17-7-3-6-10-21(17)32-25(22)27-23/h4-5,8-9,11-13H,3,6-7,10,14H2,1-2H3,(H,26,27,28).

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

2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 448.54 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19587884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).