(7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H19ClN2O2S — CID 7629708

About (7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7629708) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is (7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 7629708
• Molecular Formula: C19H19ClN2O2S
• Molecular Weight: 374.89 g/mol
• Exact Mass: 374.09
• IUPAC Name: (7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C[C@@H]1CCc2c(sc3ncn(CCOc4ccccc4Cl)c(=O)c23)C1
• InChI: InChI=1S/C19H19ClN2O2S/c1-12-6-7-13-16(10-12)25-18-17(13)19(23)22(11-21-18)8-9-24-15-5-3-2-4-14(15)20/h2-5,11-12H,6-10H2,1H3/t12-/m1/s1
• InChIKey: GXALQBZJCPKLTJ-GFCCVEGCSA-N
• XLogP: 4.32
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.89
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7629708) is (7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for (7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3ncn(CCOc4ccccc4Cl)c(=O)c23)C1.

What is the InChIKey of (7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is GXALQBZJCPKLTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-12-6-7-13-16(10-12)25-18-17(13)19(23)22(11-21-18)8-9-24-15-5-3-2-4-14(15)20/h2-5,11-12H,6-10H2,1H3/t12-/m1/s1.

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

(7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 374.89 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7629708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).