3-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-1-methylcyclobutane-1-carboxylic acid

C30H33N3O8S — CID 137451578

IUPAC3-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[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/C30H33N3O8S/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/h4-7,10,13,18-19,22H,8-9,11-12,14-16H2,1-3H3,(H,35,36)/t18?,22-,30?/m0/s1
InChIKeyQMVQAFQGRWYDJP-IJYBRDIFSA-N
MW595.67 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-dioxothieno[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-dioxothieno[2,3-d]pyrimidin-3-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 137451578) has the molecular formula C30H33N3O8S and a molecular weight of 595.67 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-dioxothieno[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-dioxothieno[2,3-d]pyrimidin-3-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID137451578
Molecular FormulaC30H33N3O8S
Molecular Weight595.67 g/mol
Exact Mass595.20
IUPAC Name3-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[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/C30H33N3O8S/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/h4-7,10,13,18-19,22H,8-9,11-12,14-16H2,1-3H3,(H,35,36)/t18?,22-,30?/m0/s1
InChIKeyQMVQAFQGRWYDJP-IJYBRDIFSA-N
XLogP4.56
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[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-dioxothieno[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-dioxothieno[2,3-d]pyrimidin-3-yl]-1-methylcyclobutane-1-carboxylic acid (CID 137451578) is 3-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[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-dioxothieno[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-dioxothieno[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-dioxothieno[2,3-d]pyrimidin-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is QMVQAFQGRWYDJP-IJYBRDIFSA-N. The full InChI is InChI=1S/C30H33N3O8S/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/h4-7,10,13,18-19,22H,8-9,11-12,14-16H2,1-3H3,(H,35,36)/t18?,22-,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-dioxothieno[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-dioxothieno[2,3-d]pyrimidin-3-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 595.67 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-dioxothieno[2,3-d]pyrimidin-3-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 137451578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).