2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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

C31H35FN3O7S+ — CID 155903395

IUPAC2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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)OC1C[C@H]2CC(F)C[C@H]2C1
InChIInChI=1S/C31H34FN3O7S/c1-16-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(16)26-33-9-10-41-26)15-23(21-7-5-6-8-22(21)40-4)42-20-13-17-11-19(32)12-18(17)14-20/h5-10,17-20,23-24H,11-15H2,1-4H3/p+1/t17-,18+,19?,20?,23?,24?
InChIKeyPCWYTGYNICKGOI-DPIQSUBQSA-O
MW612.70 g/mol
LogP5.30
Rot. Bonds9

About 2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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 155903395) has the molecular formula C31H35FN3O7S+ and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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 CID155903395
Molecular FormulaC31H35FN3O7S+
Molecular Weight612.70 g/mol
Exact Mass612.22
IUPAC Name2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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)OC1C[C@H]2CC(F)C[C@H]2C1
InChIInChI=1S/C31H34FN3O7S/c1-16-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(16)26-33-9-10-41-26)15-23(21-7-5-6-8-22(21)40-4)42-20-13-17-11-19(32)12-18(17)14-20/h5-10,17-20,23-24H,11-15H2,1-4H3/p+1/t17-,18+,19?,20?,23?,24?
InChIKeyPCWYTGYNICKGOI-DPIQSUBQSA-O
XLogP5.30
TPSA122.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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 with MolForge

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Related Compounds

US10759812, Example 18
CID 155903396
US10759812, Example 21
CID 155903399
US11186587, Example 31
CID 163199973
US10759812, Example 1
CID 155903390
US10759812, Example 10
CID 155903391
US10759812, Example 19
CID 155903398
US10759812, Example 23
CID 155903401
US10759812, Example 29
CID 155903404
US10995099, Example 69
CID 162369000
US11186587, Example 1
CID 163199944
US11186587, Example 3
CID 163199946
US11186587, Example 20
CID 163199962

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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 155903395) is 2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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)OC1C[C@H]2CC(F)C[C@H]2C1.
What is the InChIKey of 2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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 PCWYTGYNICKGOI-DPIQSUBQSA-O. The full InChI is InChI=1S/C31H34FN3O7S/c1-16-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)43-25(16)26-33-9-10-41-26)15-23(21-7-5-6-8-22(21)40-4)42-20-13-17-11-19(32)12-18(17)14-20/h5-10,17-20,23-24H,11-15H2,1-4H3/p+1/t17-,18+,19?,20?,23?,24?.
What are the key properties of 2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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 612.70 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(3aR,6aS)-5-fluoro-1,2,3,3a,4,5,6,6a-octahydropentalen-2-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 155903395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).