ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide

C27H34N4O7S — CID 145304187

About ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide

ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide (PubChem CID 145304187) has the molecular formula C27H34N4O7S and a molecular weight of 558.66 g/mol. Its IUPAC name is ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide.

Molecular Properties

• Compound Name: ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide
• PubChem CID: 145304187
• Molecular Formula: C27H34N4O7S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.21
• IUPAC Name: ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide
• SMILES: CCCN(C)C(=O)Cn1c(=O)c2c(C)c(-c3ncco3)sc2n(CCc2ccccc2OC)c1=O.OCCO
• InChI: InChI=1S/C25H28N4O5S.C2H6O2/c1-5-12-27(3)19(30)15-29-23(31)20-16(2)21(22-26-11-14-34-22)35-24(20)28(25(29)32)13-10-17-8-6-7-9-18(17)33-4;3-1-2-4/h6-9,11,14H,5,10,12-13,15H2,1-4H3;3-4H,1-2H2
• InChIKey: QJWGTJBJDXGVMJ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 140.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide?

The IUPAC name of ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide (CID 145304187) is ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide.

What is the SMILES notation for ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide?

The canonical SMILES for ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide is CCCN(C)C(=O)Cn1c(=O)c2c(C)c(-c3ncco3)sc2n(CCc2ccccc2OC)c1=O.OCCO.

What is the InChIKey of ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide?

The InChIKey is QJWGTJBJDXGVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S.C2H6O2/c1-5-12-27(3)19(30)15-29-23(31)20-16(2)21(22-26-11-14-34-22)35-24(20)28(25(29)32)13-10-17-8-6-7-9-18(17)33-4;3-1-2-4/h6-9,11,14H,5,10,12-13,15H2,1-4H3;3-4H,1-2H2.

What are the key properties of ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide?

ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide has a molecular weight of 558.66 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide is sourced from PubChem (CID 145304187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).