tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate

C23H24FN3O7S — CID 166487698

About tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate (PubChem CID 166487698) has the molecular formula C23H24FN3O7S and a molecular weight of 505.52 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate
• PubChem CID: 166487698
• Molecular Formula: C23H24FN3O7S
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.13
• IUPAC Name: tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate
• SMILES: COc1ccc(F)cc1C(=O)Cn1c(=O)n(N(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(C=O)sc21
• InChI: InChI=1S/C23H24FN3O7S/c1-12-17(11-28)35-20-18(12)19(30)27(25(5)22(32)34-23(2,3)4)21(31)26(20)10-15(29)14-9-13(24)7-8-16(14)33-6/h7-9,11H,10H2,1-6H3
• InChIKey: BKIXRNCXXAXVSM-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 116.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate (CID 166487698) is tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate is COc1ccc(F)cc1C(=O)Cn1c(=O)n(N(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(C=O)sc21.

What is the InChIKey of tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate?

The InChIKey is BKIXRNCXXAXVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O7S/c1-12-17(11-28)35-20-18(12)19(30)27(25(5)22(32)34-23(2,3)4)21(31)26(20)10-15(29)14-9-13(24)7-8-16(14)33-6/h7-9,11H,10H2,1-6H3.

What are the key properties of tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate has a molecular weight of 505.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-formyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 166487698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).