methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

C28H35NO7S2Si — CID 59888958

About methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate

methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 59888958) has the molecular formula C28H35NO7S2Si and a molecular weight of 589.81 g/mol. Its IUPAC name is methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 59888958
• Molecular Formula: C28H35NO7S2Si
• Molecular Weight: 589.81 g/mol
• Exact Mass: 589.16
• IUPAC Name: methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: COC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)S(=O)(=O)CCC4O[Si](C)(C)C(C)(C)C)ccc2c1=O
• InChI: InChI=1S/C28H35NO7S2Si/c1-28(2,3)39(6,7)36-21-12-13-38(32,33)27-19(21)14-22(37-27)17-10-11-18-23(25(17)34-4)29(16-8-9-16)15-20(24(18)30)26(31)35-5/h10-11,14-16,21H,8-9,12-13H2,1-7H3
• InChIKey: RNLJNAGJYQYKTL-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 100.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.81
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate (CID 59888958) is methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is COC(=O)c1cn(C2CC2)c2c(OC)c(-c3cc4c(s3)S(=O)(=O)CCC4O[Si](C)(C)C(C)(C)C)ccc2c1=O.

What is the InChIKey of methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is RNLJNAGJYQYKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO7S2Si/c1-28(2,3)39(6,7)36-21-12-13-38(32,33)27-19(21)14-22(37-27)17-10-11-18-23(25(17)34-4)29(16-8-9-16)15-20(24(18)30)26(31)35-5/h10-11,14-16,21H,8-9,12-13H2,1-7H3.

What are the key properties of methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate?

methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 589.81 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59888958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).