2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C25H32N2O6S — CID 129222875

IUPAC2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(C)C)c1ccccc1OC
InChIInChI=1S/C25H32N2O6S/c1-8-19-15(4)20-21(28)27(25(5,6)23(29)30)24(31)26(22(20)34-19)13-18(33-14(2)3)16-11-9-10-12-17(16)32-7/h9-12,14,18H,8,13H2,1-7H3,(H,29,30)/t18-/m0/s1
InChIKeyHZRFHXFJZQDABS-SFHVURJKSA-N
MW488.61 g/mol
LogP4.09
Rot. Bonds9

About 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 129222875) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID129222875
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(C)C)c1ccccc1OC
InChIInChI=1S/C25H32N2O6S/c1-8-19-15(4)20-21(28)27(25(5,6)23(29)30)24(31)26(22(20)34-19)13-18(33-14(2)3)16-11-9-10-12-17(16)32-7/h9-12,14,18H,8,13H2,1-7H3,(H,29,30)/t18-/m0/s1
InChIKeyHZRFHXFJZQDABS-SFHVURJKSA-N
XLogP4.09
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 129222875) is 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is CCc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC(C)C)c1ccccc1OC.
What is the InChIKey of 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is HZRFHXFJZQDABS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-8-19-15(4)20-21(28)27(25(5,6)23(29)30)24(31)26(22(20)34-19)13-18(33-14(2)3)16-11-9-10-12-17(16)32-7/h9-12,14,18H,8,13H2,1-7H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 488.61 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-1-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 129222875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).