2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide

C22H24ClN3O4S — CID 15999937

About 2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 15999937) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 15999937
• Molecular Formula: C22H24ClN3O4S
• Molecular Weight: 461.97 g/mol
• Exact Mass: 461.12
• IUPAC Name: 2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3
• InChI: InChI=1S/C22H24ClN3O4S/c1-30-12-4-11-24-18(27)13-25-21-19(16-5-2-3-6-17(16)31-21)20(28)26(22(25)29)15-9-7-14(23)8-10-15/h7-10H,2-6,11-13H2,1H3,(H,24,27)
• InChIKey: NAUAXLKVQPNLJV-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 82.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.97
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide (CID 15999937) is 2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3.

What is the InChIKey of 2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide?

The InChIKey is NAUAXLKVQPNLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-30-12-4-11-24-18(27)13-25-21-19(16-5-2-3-6-17(16)31-21)20(28)26(22(25)29)15-9-7-14(23)8-10-15/h7-10H,2-6,11-13H2,1H3,(H,24,27).

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

2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 461.97 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 15999937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).