2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H21N3O4S2 — CID 2292388

About 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2292388) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2292388
• Molecular Formula: C24H21N3O4S2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.10
• IUPAC Name: 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc([N+](=O)[O-])cc1CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
• InChI: InChI=1S/C24H21N3O4S2/c1-31-19-12-11-17(27(29)30)13-15(19)14-32-24-25-22-21(18-9-5-6-10-20(18)33-22)23(28)26(24)16-7-3-2-4-8-16/h2-4,7-8,11-13H,5-6,9-10,14H2,1H3
• InChIKey: JKTMEWZQMOIZRV-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 87.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2292388) is 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc([N+](=O)[O-])cc1CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.

What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is JKTMEWZQMOIZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-31-19-12-11-17(27(29)30)13-15(19)14-32-24-25-22-21(18-9-5-6-10-20(18)33-22)23(28)26(24)16-7-3-2-4-8-16/h2-4,7-8,11-13H,5-6,9-10,14H2,1H3.

What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 479.58 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2292388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).