1-[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]cyclopropane-1-carboxylic acid

C28H31N3O8S — CID 166596000

IUPAC1-[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]cyclopropane-1-carboxylic acid
SMILESCOc1ccccc1[C@H](CN1C(=O)N(C2(C(=O)O)CC2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(9-10-28)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-7-12-37-13-8-17)18-5-3-4-6-19(18)36-2/h3-6,11,14,17,20-21,25H,7-10,12-13,15H2,1-2H3,(H,33,34)/t20-,21?,25?/m0/s1
InChIKeyGCAXAKYKSCCGGV-LQAIBEDLSA-N
MW569.64 g/mol
LogP3.92
Rot. Bonds9

About 1-[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]cyclopropane-1-carboxylic acid

1-[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]cyclopropane-1-carboxylic acid (PubChem CID 166596000) has the molecular formula C28H31N3O8S and a molecular weight of 569.64 g/mol. Its IUPAC name is 1-[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]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[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]cyclopropane-1-carboxylic acid
PubChem CID166596000
Molecular FormulaC28H31N3O8S
Molecular Weight569.64 g/mol
Exact Mass569.18
IUPAC Name1-[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]cyclopropane-1-carboxylic acid
SMILESCOc1ccccc1[C@H](CN1C(=O)N(C2(C(=O)O)CC2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(9-10-28)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-7-12-37-13-8-17)18-5-3-4-6-19(18)36-2/h3-6,11,14,17,20-21,25H,7-10,12-13,15H2,1-2H3,(H,33,34)/t20-,21?,25?/m0/s1
InChIKeyGCAXAKYKSCCGGV-LQAIBEDLSA-N
XLogP3.92
TPSA131.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[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]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[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]cyclopropane-1-carboxylic acid (CID 166596000) is 1-[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]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[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]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[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]cyclopropane-1-carboxylic acid is COc1ccccc1[C@H](CN1C(=O)N(C2(C(=O)O)CC2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 1-[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]cyclopropane-1-carboxylic acid?
The InChIKey is GCAXAKYKSCCGGV-LQAIBEDLSA-N. The full InChI is InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(9-10-28)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-7-12-37-13-8-17)18-5-3-4-6-19(18)36-2/h3-6,11,14,17,20-21,25H,7-10,12-13,15H2,1-2H3,(H,33,34)/t20-,21?,25?/m0/s1.
What are the key properties of 1-[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]cyclopropane-1-carboxylic acid?
1-[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]cyclopropane-1-carboxylic acid has a molecular weight of 569.64 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166596000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).