ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

C25H27FN4O7S — CID 145304323

About ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 145304323) has the molecular formula C25H27FN4O7S and a molecular weight of 546.58 g/mol. Its IUPAC name is ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 145304323
• Molecular Formula: C25H27FN4O7S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.16
• IUPAC Name: ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21.OCCO
• InChI: InChI=1S/C23H21FN4O5S.C2H6O2/c1-12-17-21(30)28(15-5-7-25-19(15)29)23(31)27(22(17)34-18(12)20-26-8-10-33-20)9-6-13-11-14(24)3-4-16(13)32-2;3-1-2-4/h3-4,8,10-11,15H,5-7,9H2,1-2H3,(H,25,29);3-4H,1-2H2
• InChIKey: XSSHJSLDEQWPIW-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 145304323) is ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1CCn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21.OCCO.

What is the InChIKey of ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is XSSHJSLDEQWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S.C2H6O2/c1-12-17-21(30)28(15-5-7-25-19(15)29)23(31)27(22(17)34-18(12)20-26-8-10-33-20)9-6-13-11-14(24)3-4-16(13)32-2;3-1-2-4/h3-4,8,10-11,15H,5-7,9H2,1-2H3,(H,25,29);3-4H,1-2H2.

What are the key properties of ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 546.58 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-diol;1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 145304323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).