2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid

C29H33N3O8S — CID 166596013

About 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid

2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid (PubChem CID 166596013) has the molecular formula C29H33N3O8S and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid
• PubChem CID: 166596013
• Molecular Formula: C29H33N3O8S
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid
• SMILES: COc1ccccc1C(CN1C(=O)N(C2(CC(=O)O)CC2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
• InChI: InChI=1S/C29H33N3O8S/c1-17-23-26(35)32(29(9-10-29)15-22(33)34)28(36)31(27(23)41-24(17)25-30-11-14-39-25)16-21(40-18-7-12-38-13-8-18)19-5-3-4-6-20(19)37-2/h3-6,11,14,18,21,23,27H,7-10,12-13,15-16H2,1-2H3,(H,33,34)
• InChIKey: YGBRCYZRYDULLM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 131.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid (CID 166596013) is 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid is COc1ccccc1C(CN1C(=O)N(C2(CC(=O)O)CC2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.

What is the InChIKey of 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

The InChIKey is YGBRCYZRYDULLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8S/c1-17-23-26(35)32(29(9-10-29)15-22(33)34)28(36)31(27(23)41-24(17)25-30-11-14-39-25)16-21(40-18-7-12-38-13-8-18)19-5-3-4-6-20(19)37-2/h3-6,11,14,18,21,23,27H,7-10,12-13,15-16H2,1-2H3,(H,33,34).

What are the key properties of 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid has a molecular weight of 583.66 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 166596013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).