(2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide

C20H20ClN3O2S — CID 7730249

About (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide

(2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 7730249) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
• PubChem CID: 7730249
• Molecular Formula: C20H20ClN3O2S
• Molecular Weight: 401.92 g/mol
• Exact Mass: 401.10
• IUPAC Name: (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
• SMILES: C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)Nc4ccccc4Cl)c(=O)c23)C1
• InChI: InChI=1S/C20H20ClN3O2S/c1-11-7-8-13-16(9-11)27-19-17(13)20(26)24(10-22-19)12(2)18(25)23-15-6-4-3-5-14(15)21/h3-6,10-12H,7-9H2,1-2H3,(H,23,25)/t11-,12-/m1/s1
• InChIKey: NCSCETJRYMUECU-VXGBXAGGSA-N
• XLogP: 4.44
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.92
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?

The IUPAC name of (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (CID 7730249) is (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.

What is the SMILES notation for (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?

The canonical SMILES for (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)Nc4ccccc4Cl)c(=O)c23)C1.

What is the InChIKey of (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?

The InChIKey is NCSCETJRYMUECU-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-11-7-8-13-16(9-11)27-19-17(13)20(26)24(10-22-19)12(2)18(25)23-15-6-4-3-5-14(15)21/h3-6,10-12H,7-9H2,1-2H3,(H,23,25)/t11-,12-/m1/s1.

What are the key properties of (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?

(2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 401.92 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-chlorophenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 7730249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).