2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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

C33H40N3O8S+ — CID 155903398

IUPAC2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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
SMILESCCC1(O)C[C@H]2CC(OC(C[N+]3=C4SC(c5ncco5)=C(C)C4C(=O)N(C(C)(C)C(=O)O)C3=O)c3ccccc3OC)C[C@H]2C1
InChIInChI=1S/C33H39N3O8S/c1-6-33(41)15-19-13-21(14-20(19)16-33)44-24(22-9-7-8-10-23(22)42-5)17-35-29-25(18(2)26(45-29)27-34-11-12-43-27)28(37)36(31(35)40)32(3,4)30(38)39/h7-12,19-21,24-25,41H,6,13-17H2,1-5H3/p+1/t19-,20+,21?,24?,25?,33?
InChIKeyXQHYLLKXMXXVCG-XBAWRIAYSA-O
MW638.76 g/mol
LogP5.10
Rot. Bonds10

About 2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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 155903398) has the molecular formula C33H40N3O8S+ and a molecular weight of 638.76 g/mol. Its IUPAC name is 2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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 CID155903398
Molecular FormulaC33H40N3O8S+
Molecular Weight638.76 g/mol
Exact Mass638.25
IUPAC Name2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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
SMILESCCC1(O)C[C@H]2CC(OC(C[N+]3=C4SC(c5ncco5)=C(C)C4C(=O)N(C(C)(C)C(=O)O)C3=O)c3ccccc3OC)C[C@H]2C1
InChIInChI=1S/C33H39N3O8S/c1-6-33(41)15-19-13-21(14-20(19)16-33)44-24(22-9-7-8-10-23(22)42-5)17-35-29-25(18(2)26(45-29)27-34-11-12-43-27)28(37)36(31(35)40)32(3,4)30(38)39/h7-12,19-21,24-25,41H,6,13-17H2,1-5H3/p+1/t19-,20+,21?,24?,25?,33?
InChIKeyXQHYLLKXMXXVCG-XBAWRIAYSA-O
XLogP5.10
TPSA142.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10759812, Example 18
CID 155903396
US10759812, Example 17
CID 155903395
US10759812, Example 21
CID 155903399
US10759812, Example 1
CID 155903390
US10759812, Example 10
CID 155903391
US10759812, Example 23
CID 155903401
US10759812, Example 29
CID 155903404
US11186587, Example 20
CID 163199962
US11186587, Example 21
CID 163199963
US11186587, Example 22
CID 163199964
US10995099, Example 26
CID 166595841
US10995099, Example 33
CID 166596000

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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 155903398) is 2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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 CCC1(O)C[C@H]2CC(OC(C[N+]3=C4SC(c5ncco5)=C(C)C4C(=O)N(C(C)(C)C(=O)O)C3=O)c3ccccc3OC)C[C@H]2C1.
What is the InChIKey of 2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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 XQHYLLKXMXXVCG-XBAWRIAYSA-O. The full InChI is InChI=1S/C33H39N3O8S/c1-6-33(41)15-19-13-21(14-20(19)16-33)44-24(22-9-7-8-10-23(22)42-5)17-35-29-25(18(2)26(45-29)27-34-11-12-43-27)28(37)36(31(35)40)32(3,4)30(38)39/h7-12,19-21,24-25,41H,6,13-17H2,1-5H3/p+1/t19-,20+,21?,24?,25?,33?.
What are the key properties of 2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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 638.76 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-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 155903398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).