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

C29H35N4O9S2+ — CID 163199964

IUPAC2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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(S(C)(=O)=O)CC1
InChIInChI=1S/C29H34N4O9S2/c1-17-22-25(34)33(29(2,3)27(35)36)28(37)32(26(22)43-23(17)24-30-12-15-41-24)16-21(19-8-6-7-9-20(19)40-4)42-18-10-13-31(14-11-18)44(5,38)39/h6-9,12,15,18,21-22H,10-11,13-14,16H2,1-5H3/p+1
InChIKeyJGSMUSBLZIUZMZ-UHFFFAOYSA-O
MW647.75 g/mol
LogP3.20
Rot. Bonds10

About 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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 163199964) has the molecular formula C29H35N4O9S2+ and a molecular weight of 647.75 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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 CID163199964
Molecular FormulaC29H35N4O9S2+
Molecular Weight647.75 g/mol
Exact Mass647.18
IUPAC Name2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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(S(C)(=O)=O)CC1
InChIInChI=1S/C29H34N4O9S2/c1-17-22-25(34)33(29(2,3)27(35)36)28(37)32(26(22)43-23(17)24-30-12-15-41-24)16-21(19-8-6-7-9-20(19)40-4)42-18-10-13-31(14-11-18)44(5,38)39/h6-9,12,15,18,21-22H,10-11,13-14,16H2,1-5H3/p+1
InChIKeyJGSMUSBLZIUZMZ-UHFFFAOYSA-O
XLogP3.20
TPSA159.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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 163199964) is 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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 JGSMUSBLZIUZMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N4O9S2/c1-17-22-25(34)33(29(2,3)27(35)36)28(37)32(26(22)43-23(17)24-30-12-15-41-24)16-21(19-8-6-7-9-20(19)40-4)42-18-10-13-31(14-11-18)44(5,38)39/h6-9,12,15,18,21-22H,10-11,13-14,16H2,1-5H3/p+1.
What are the key properties of 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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 647.75 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]-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 163199964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).