(2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H27N3O4S — CID 26874826

About (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 26874826) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 26874826
• Molecular Formula: C22H27N3O4S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.17
• IUPAC Name: (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1
• InChI: InChI=1S/C22H27N3O4S/c1-5-22(2,3)13-7-8-14-17(11-13)30-21-18(14)20(26)23-19(24-21)12-6-9-16(29-4)15(10-12)25(27)28/h6,9-10,13,19,24H,5,7-8,11H2,1-4H3,(H,23,26)/t13-,19+/m1/s1
• InChIKey: FHBHKLZACIQMSX-YJYMSZOUSA-N
• XLogP: 5.06
• TPSA: 93.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 26874826) is (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1.

What is the InChIKey of (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is FHBHKLZACIQMSX-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-5-22(2,3)13-7-8-14-17(11-13)30-21-18(14)20(26)23-19(24-21)12-6-9-16(29-4)15(10-12)25(27)28/h6,9-10,13,19,24H,5,7-8,11H2,1-4H3,(H,23,26)/t13-,19+/m1/s1.

What are the key properties of (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 429.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-2-(4-methoxy-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26874826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).