2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C31H35F2N3O7S — CID 155903399

IUPAC2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(CN1C(=O)N(C(C)(C)C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1C[C@@H]2CC(F)(F)C[C@@H]2C1
InChIInChI=1S/C31H35F2N3O7S/c1-16-23-26(37)36(30(2,3)28(38)39)29(40)35(27(23)44-24(16)25-34-9-10-42-25)15-22(20-7-5-6-8-21(20)41-4)43-19-11-17-13-31(32,33)14-18(17)12-19/h5-10,17-19,22-23,27H,11-15H2,1-4H3,(H,38,39)/t17-,18+,19?,22?,23?,27?
InChIKeyQWOUSAOTJHLGMH-FLEGZLGASA-N
MW631.70 g/mol
LogP5.81
Rot. Bonds9

About 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 155903399) has the molecular formula C31H35F2N3O7S and a molecular weight of 631.70 g/mol. Its IUPAC name is 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID155903399
Molecular FormulaC31H35F2N3O7S
Molecular Weight631.70 g/mol
Exact Mass631.22
IUPAC Name2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(CN1C(=O)N(C(C)(C)C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1C[C@@H]2CC(F)(F)C[C@@H]2C1
InChIInChI=1S/C31H35F2N3O7S/c1-16-23-26(37)36(30(2,3)28(38)39)29(40)35(27(23)44-24(16)25-34-9-10-42-25)15-22(20-7-5-6-8-21(20)41-4)43-19-11-17-13-31(32,33)14-18(17)12-19/h5-10,17-19,22-23,27H,11-15H2,1-4H3,(H,38,39)/t17-,18+,19?,22?,23?,27?
InChIKeyQWOUSAOTJHLGMH-FLEGZLGASA-N
XLogP5.81
TPSA122.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-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
US11186587, Example 2
CID 163199945
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 42
CID 162368973
US10995099, Example 69
CID 162369000
US11186587, Example 1
CID 163199944

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 155903399) is 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(CN1C(=O)N(C(C)(C)C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1C[C@@H]2CC(F)(F)C[C@@H]2C1.
What is the InChIKey of 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is QWOUSAOTJHLGMH-FLEGZLGASA-N. The full InChI is InChI=1S/C31H35F2N3O7S/c1-16-23-26(37)36(30(2,3)28(38)39)29(40)35(27(23)44-24(16)25-34-9-10-42-25)15-22(20-7-5-6-8-21(20)41-4)43-19-11-17-13-31(32,33)14-18(17)12-19/h5-10,17-19,22-23,27H,11-15H2,1-4H3,(H,38,39)/t17-,18+,19?,22?,23?,27?.
What are the key properties of 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 631.70 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(3aS,6aR)-5,5-difluoro-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 155903399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).