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]cyclobutane-1-carboxylic acid

C29H33N3O8S — CID 166595841

IUPAC1-[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]cyclobutane-1-carboxylic acid
SMILESCOc1ccccc1C(CN1C(=O)N(C2(C(=O)O)CCC2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C29H33N3O8S/c1-17-22-25(33)32(29(27(34)35)10-5-11-29)28(36)31(26(22)41-23(17)24-30-12-15-39-24)16-21(40-18-8-13-38-14-9-18)19-6-3-4-7-20(19)37-2/h3-4,6-7,12,15,18,21-22,26H,5,8-11,13-14,16H2,1-2H3,(H,34,35)
InChIKeyUTSGWVWSAHVTIL-UHFFFAOYSA-N
MW583.66 g/mol
LogP4.31
Rot. Bonds9

About 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]cyclobutane-1-carboxylic acid

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]cyclobutane-1-carboxylic acid (PubChem CID 166595841) has the molecular formula C29H33N3O8S and a molecular weight of 583.66 g/mol. Its IUPAC name is 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]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[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]cyclobutane-1-carboxylic acid
PubChem CID166595841
Molecular FormulaC29H33N3O8S
Molecular Weight583.66 g/mol
Exact Mass583.20
IUPAC Name1-[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]cyclobutane-1-carboxylic acid
SMILESCOc1ccccc1C(CN1C(=O)N(C2(C(=O)O)CCC2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C29H33N3O8S/c1-17-22-25(33)32(29(27(34)35)10-5-11-29)28(36)31(26(22)41-23(17)24-30-12-15-39-24)16-21(40-18-8-13-38-14-9-18)19-6-3-4-7-20(19)37-2/h3-4,6-7,12,15,18,21-22,26H,5,8-11,13-14,16H2,1-2H3,(H,34,35)
InChIKeyUTSGWVWSAHVTIL-UHFFFAOYSA-N
XLogP4.31
TPSA131.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]cyclobutane-1-carboxylic acid?
The IUPAC name of 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]cyclobutane-1-carboxylic acid (CID 166595841) is 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]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 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]cyclobutane-1-carboxylic acid?
The canonical SMILES for 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]cyclobutane-1-carboxylic acid is COc1ccccc1C(CN1C(=O)N(C2(C(=O)O)CCC2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 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]cyclobutane-1-carboxylic acid?
The InChIKey is UTSGWVWSAHVTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8S/c1-17-22-25(33)32(29(27(34)35)10-5-11-29)28(36)31(26(22)41-23(17)24-30-12-15-39-24)16-21(40-18-8-13-38-14-9-18)19-6-3-4-7-20(19)37-2/h3-4,6-7,12,15,18,21-22,26H,5,8-11,13-14,16H2,1-2H3,(H,34,35).
What are the key properties of 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]cyclobutane-1-carboxylic acid?
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]cyclobutane-1-carboxylic acid has a molecular weight of 583.66 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166595841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).