3-[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]-1-methylcyclobutane-1-carboxylic acid

C30H35N3O8S — CID 163199946

IUPAC3-[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]-1-methylcyclobutane-1-carboxylic acid
SMILESCOc1ccccc1[C@H](CN1C(=O)N(C2CC(C)(C(=O)O)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C30H35N3O8S/c1-17-23-26(34)33(18-14-30(2,15-18)28(35)36)29(37)32(27(23)42-24(17)25-31-10-13-40-25)16-22(41-19-8-11-39-12-9-19)20-6-4-5-7-21(20)38-3/h4-7,10,13,18-19,22-23,27H,8-9,11-12,14-16H2,1-3H3,(H,35,36)/t18?,22-,23?,27?,30?/m0/s1
InChIKeyCNWBHPDVSXPYAH-MZCHPNGHSA-N
MW597.69 g/mol
LogP4.56
Rot. Bonds9

About 3-[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]-1-methylcyclobutane-1-carboxylic acid

3-[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]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 163199946) has the molecular formula C30H35N3O8S and a molecular weight of 597.69 g/mol. Its IUPAC name is 3-[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]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[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]-1-methylcyclobutane-1-carboxylic acid
PubChem CID163199946
Molecular FormulaC30H35N3O8S
Molecular Weight597.69 g/mol
Exact Mass597.21
IUPAC Name3-[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]-1-methylcyclobutane-1-carboxylic acid
SMILESCOc1ccccc1[C@H](CN1C(=O)N(C2CC(C)(C(=O)O)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C30H35N3O8S/c1-17-23-26(34)33(18-14-30(2,15-18)28(35)36)29(37)32(27(23)42-24(17)25-31-10-13-40-25)16-22(41-19-8-11-39-12-9-19)20-6-4-5-7-21(20)38-3/h4-7,10,13,18-19,22-23,27H,8-9,11-12,14-16H2,1-3H3,(H,35,36)/t18?,22-,23?,27?,30?/m0/s1
InChIKeyCNWBHPDVSXPYAH-MZCHPNGHSA-N
XLogP4.56
TPSA131.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[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]-1-methylcyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[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]-1-methylcyclobutane-1-carboxylic acid (CID 163199946) is 3-[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]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[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]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[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]-1-methylcyclobutane-1-carboxylic acid is COc1ccccc1[C@H](CN1C(=O)N(C2CC(C)(C(=O)O)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 3-[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]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is CNWBHPDVSXPYAH-MZCHPNGHSA-N. The full InChI is InChI=1S/C30H35N3O8S/c1-17-23-26(34)33(18-14-30(2,15-18)28(35)36)29(37)32(27(23)42-24(17)25-31-10-13-40-25)16-22(41-19-8-11-39-12-9-19)20-6-4-5-7-21(20)38-3/h4-7,10,13,18-19,22-23,27H,8-9,11-12,14-16H2,1-3H3,(H,35,36)/t18?,22-,23?,27?,30?/m0/s1.
What are the key properties of 3-[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]-1-methylcyclobutane-1-carboxylic acid?
3-[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]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 597.69 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 163199946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).