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

C21H23ClN4O2S — CID 78851146

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

N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 78851146) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• PubChem CID: 78851146
• Molecular Formula: C21H23ClN4O2S
• Molecular Weight: 430.96 g/mol
• Exact Mass: 430.12
• IUPAC Name: N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• SMILES: CC1CCc2c(sc3nc(CCC(=O)N(C)Cc4ccc(Cl)nc4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C21H23ClN4O2S/c1-12-3-5-14-15(9-12)29-21-19(14)20(28)24-17(25-21)7-8-18(27)26(2)11-13-4-6-16(22)23-10-13/h4,6,10,12H,3,5,7-9,11H2,1-2H3,(H,24,25,28)
• InChIKey: PVNBDDLMLSMXGN-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.96
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 78851146) is N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

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

The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is CC1CCc2c(sc3nc(CCC(=O)N(C)Cc4ccc(Cl)nc4)[nH]c(=O)c23)C1.

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

The InChIKey is PVNBDDLMLSMXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-12-3-5-14-15(9-12)29-21-19(14)20(28)24-17(25-21)7-8-18(27)26(2)11-13-4-6-16(22)23-10-13/h4,6,10,12H,3,5,7-9,11H2,1-2H3,(H,24,25,28).

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

N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 430.96 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 78851146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).