2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol

C26H31FN4O7S3 — CID 145320093

About 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol (PubChem CID 145320093) has the molecular formula C26H31FN4O7S3 and a molecular weight of 626.75 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol.

Molecular Properties

• Compound Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol
• PubChem CID: 145320093
• Molecular Formula: C26H31FN4O7S3
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.13
• IUPAC Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(CCS(N)(=O)=O)c(=O)c2c(C)c(-c3ncco3)sc21.SC1CCOCC1
• InChI: InChI=1S/C21H21FN4O6S2.C5H10OS/c1-12-16-19(27)25(8-10-34(23,29)30)21(28)26(20(16)33-17(12)18-24-6-9-32-18)7-5-13-11-14(22)3-4-15(13)31-2;7-5-1-3-6-4-2-5/h3-4,6,9,11H,5,7-8,10H2,1-2H3,(H2,23,29,30);5,7H,1-4H2
• InChIKey: RYPLMAWPCHBLQO-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 148.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol?

The IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol (CID 145320093) is 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol.

What is the SMILES notation for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol?

The canonical SMILES for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol is COc1ccc(F)cc1CCn1c(=O)n(CCS(N)(=O)=O)c(=O)c2c(C)c(-c3ncco3)sc21.SC1CCOCC1.

What is the InChIKey of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol?

The InChIKey is RYPLMAWPCHBLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O6S2.C5H10OS/c1-12-16-19(27)25(8-10-34(23,29)30)21(28)26(20(16)33-17(12)18-24-6-9-32-18)7-5-13-11-14(22)3-4-15(13)31-2;7-5-1-3-6-4-2-5/h3-4,6,9,11H,5,7-8,10H2,1-2H3,(H2,23,29,30);5,7H,1-4H2.

What are the key properties of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol?

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol has a molecular weight of 626.75 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]ethanesulfonamide;oxane-4-thiol is sourced from PubChem (CID 145320093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).