2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid

C30H35N4O8S+ — CID 163199962

IUPAC2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(C[N+]1=C2SC(c3ncco3)=C(C)C2C(=O)N(C(C)(C)C(=O)O)C1=O)OC1CCN(C(C)=O)CC1
InChIInChI=1S/C30H34N4O8S/c1-17-23-26(36)34(30(3,4)28(37)38)29(39)33(27(23)43-24(17)25-31-12-15-41-25)16-22(20-8-6-7-9-21(20)40-5)42-19-10-13-32(14-11-19)18(2)35/h6-9,12,15,19,22-23H,10-11,13-14,16H2,1-5H3/p+1
InChIKeyINSDEGCXWJIUGK-UHFFFAOYSA-O
MW611.70 g/mol
LogP3.78
Rot. Bonds9

About 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid

2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid (PubChem CID 163199962) has the molecular formula C30H35N4O8S+ and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid
PubChem CID163199962
Molecular FormulaC30H35N4O8S+
Molecular Weight611.70 g/mol
Exact Mass611.22
IUPAC Name2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(C[N+]1=C2SC(c3ncco3)=C(C)C2C(=O)N(C(C)(C)C(=O)O)C1=O)OC1CCN(C(C)=O)CC1
InChIInChI=1S/C30H34N4O8S/c1-17-23-26(36)34(30(3,4)28(37)38)29(39)33(27(23)43-24(17)25-31-12-15-41-25)16-22(20-8-6-7-9-21(20)40-5)42-19-10-13-32(14-11-19)18(2)35/h6-9,12,15,19,22-23H,10-11,13-14,16H2,1-5H3/p+1
InChIKeyINSDEGCXWJIUGK-UHFFFAOYSA-O
XLogP3.78
TPSA142.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid (CID 163199962) is 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid is COc1ccccc1C(C[N+]1=C2SC(c3ncco3)=C(C)C2C(=O)N(C(C)(C)C(=O)O)C1=O)OC1CCN(C(C)=O)CC1.
What is the InChIKey of 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?
The InChIKey is INSDEGCXWJIUGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34N4O8S/c1-17-23-26(36)34(30(3,4)28(37)38)29(39)33(27(23)43-24(17)25-31-12-15-41-25)16-22(20-8-6-7-9-21(20)40-5)42-19-10-13-32(14-11-19)18(2)35/h6-9,12,15,19,22-23H,10-11,13-14,16H2,1-5H3/p+1.
What are the key properties of 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?
2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid has a molecular weight of 611.70 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-acetylpiperidin-4-yl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 163199962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).