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

C32H39N3O9S2 — CID 155903404

IUPAC2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-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(S(C)(=O)=O)C[C@@H]2C1
InChIInChI=1S/C32H39N3O9S2/c1-17-25-28(36)35(32(2,3)30(37)38)31(39)34(29(25)45-26(17)27-33-10-11-43-27)16-24(22-8-6-7-9-23(22)42-4)44-20-12-18-14-21(46(5,40)41)15-19(18)13-20/h6-11,18-21,24-25,29H,12-16H2,1-5H3,(H,37,38)/t18-,19+,20?,21?,24?,25?,29?
InChIKeyHHNZBVDZEHONTO-UCJPKSJTSA-N
MW673.81 g/mol
LogP4.59
Rot. Bonds10

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

2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 155903404) has the molecular formula C32H39N3O9S2 and a molecular weight of 673.81 g/mol. Its IUPAC name is 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID155903404
Molecular FormulaC32H39N3O9S2
Molecular Weight673.81 g/mol
Exact Mass673.21
IUPAC Name2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-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(S(C)(=O)=O)C[C@@H]2C1
InChIInChI=1S/C32H39N3O9S2/c1-17-25-28(36)35(32(2,3)30(37)38)31(39)34(29(25)45-26(17)27-33-10-11-43-27)16-24(22-8-6-7-9-23(22)42-4)44-20-12-18-14-21(46(5,40)41)15-19(18)13-20/h6-11,18-21,24-25,29H,12-16H2,1-5H3,(H,37,38)/t18-,19+,20?,21?,24?,25?,29?
InChIKeyHHNZBVDZEHONTO-UCJPKSJTSA-N
XLogP4.59
TPSA156.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.81
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 155903404) is 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-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(S(C)(=O)=O)C[C@@H]2C1.
What is the InChIKey of 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is HHNZBVDZEHONTO-UCJPKSJTSA-N. The full InChI is InChI=1S/C32H39N3O9S2/c1-17-25-28(36)35(32(2,3)30(37)38)31(39)34(29(25)45-26(17)27-33-10-11-43-27)16-24(22-8-6-7-9-23(22)42-4)44-20-12-18-14-21(46(5,40)41)15-19(18)13-20/h6-11,18-21,24-25,29H,12-16H2,1-5H3,(H,37,38)/t18-,19+,20?,21?,24?,25?,29?.
What are the key properties of 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 673.81 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyl-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-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 155903404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).