2-[1-[(2R)-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 162369000

IUPAC2-[1-[(2R)-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
SMILESCOc1ccccc1[C@H](CN1C(=O)N(C2CCC2C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C29H33N3O8S/c1-16-23-26(33)32(20-8-7-18(20)28(34)35)29(36)31(27(23)41-24(16)25-30-11-14-39-25)15-22(40-17-9-12-38-13-10-17)19-5-3-4-6-21(19)37-2/h3-6,11,14,17-18,20,22-23,27H,7-10,12-13,15H2,1-2H3,(H,34,35)/t18?,20?,22-,23?,27?/m0/s1
InChIKeyFTSZGVJNGVGFRD-GPFWZSCUSA-N
MW583.66 g/mol
LogP4.17
Rot. Bonds9

About 2-[1-[(2R)-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

2-[1-[(2R)-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 162369000) has the molecular formula C29H33N3O8S and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-[1-[(2R)-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 Name2-[1-[(2R)-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 CID162369000
Molecular FormulaC29H33N3O8S
Molecular Weight583.66 g/mol
Exact Mass583.20
IUPAC Name2-[1-[(2R)-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
SMILESCOc1ccccc1[C@H](CN1C(=O)N(C2CCC2C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C29H33N3O8S/c1-16-23-26(33)32(20-8-7-18(20)28(34)35)29(36)31(27(23)41-24(16)25-30-11-14-39-25)15-22(40-17-9-12-38-13-10-17)19-5-3-4-6-21(19)37-2/h3-6,11,14,17-18,20,22-23,27H,7-10,12-13,15H2,1-2H3,(H,34,35)/t18?,20?,22-,23?,27?/m0/s1
InChIKeyFTSZGVJNGVGFRD-GPFWZSCUSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[(2R)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-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 2-[1-[(2R)-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 162369000) is 2-[1-[(2R)-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 2-[1-[(2R)-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 2-[1-[(2R)-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 COc1ccccc1[C@H](CN1C(=O)N(C2CCC2C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 2-[1-[(2R)-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 FTSZGVJNGVGFRD-GPFWZSCUSA-N. The full InChI is InChI=1S/C29H33N3O8S/c1-16-23-26(33)32(20-8-7-18(20)28(34)35)29(36)31(27(23)41-24(16)25-30-11-14-39-25)15-22(40-17-9-12-38-13-10-17)19-5-3-4-6-21(19)37-2/h3-6,11,14,17-18,20,22-23,27H,7-10,12-13,15H2,1-2H3,(H,34,35)/t18?,20?,22-,23?,27?/m0/s1.
What are the key properties of 2-[1-[(2R)-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?
2-[1-[(2R)-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 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-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 162369000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).