2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C29H30N4O7S — CID 71570413

IUPAC2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1CC#N
InChIInChI=1S/C29H30N4O7S/c1-17-22-25(34)33(29(2,3)27(35)36)28(37)32(26(22)41-23(17)24-31-12-15-39-24)16-21(40-19-9-13-38-14-10-19)20-7-5-4-6-18(20)8-11-30/h4-7,12,15,19,21H,8-10,13-14,16H2,1-3H3,(H,35,36)/t21-/m0/s1
InChIKeyFNNHYIRCDSMLSW-NRFANRHFSA-N
MW578.65 g/mol
LogP4.01
Rot. Bonds9

About 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 71570413) has the molecular formula C29H30N4O7S and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID71570413
Molecular FormulaC29H30N4O7S
Molecular Weight578.65 g/mol
Exact Mass578.18
IUPAC Name2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1CC#N
InChIInChI=1S/C29H30N4O7S/c1-17-22-25(34)33(29(2,3)27(35)36)28(37)32(26(22)41-23(17)24-31-12-15-39-24)16-21(40-19-9-13-38-14-10-19)20-7-5-4-6-18(20)8-11-30/h4-7,12,15,19,21H,8-10,13-14,16H2,1-3H3,(H,35,36)/t21-/m0/s1
InChIKeyFNNHYIRCDSMLSW-NRFANRHFSA-N
XLogP4.01
TPSA149.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 71570413) is 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1CC#N.
What is the InChIKey of 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is FNNHYIRCDSMLSW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30N4O7S/c1-17-22-25(34)33(29(2,3)27(35)36)28(37)32(26(22)41-23(17)24-31-12-15-39-24)16-21(40-19-9-13-38-14-10-19)20-7-5-4-6-18(20)8-11-30/h4-7,12,15,19,21H,8-10,13-14,16H2,1-3H3,(H,35,36)/t21-/m0/s1.
What are the key properties of 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 578.65 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-[2-(cyanomethyl)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 71570413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).