N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H22ClN3O2S2 — CID 989868

About N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 989868) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 989868
• Molecular Formula: C22H22ClN3O2S2
• Molecular Weight: 460.02 g/mol
• Exact Mass: 459.08
• IUPAC Name: N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: C=C(C)Cn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C22H22ClN3O2S2/c1-13(2)11-26-21(28)19-16-8-3-4-9-17(16)30-20(19)25-22(26)29-12-18(27)24-15-7-5-6-14(23)10-15/h5-7,10H,1,3-4,8-9,11-12H2,2H3,(H,24,27)
• InChIKey: SDOOQUAWYJHHHS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.02
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 989868) is N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is C=C(C)Cn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is SDOOQUAWYJHHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c1-13(2)11-26-21(28)19-16-8-3-4-9-17(16)30-20(19)25-22(26)29-12-18(27)24-15-7-5-6-14(23)10-15/h5-7,10H,1,3-4,8-9,11-12H2,2H3,(H,24,27).

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

N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 460.02 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 989868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).