2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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

C31H37N4O9S2+ — CID 155903391

IUPAC2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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)OC1CC2CN(S(C)(=O)=O)CC2C1
InChIInChI=1S/C31H36N4O9S2/c1-17-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)45-25(17)26-32-10-11-43-26)16-23(21-8-6-7-9-22(21)42-4)44-20-12-18-14-33(46(5,40)41)15-19(18)13-20/h6-11,18-20,23-24H,12-16H2,1-5H3/p+1
InChIKeyYVDMGHNIXPOCOE-UHFFFAOYSA-O
MW673.79 g/mol
LogP3.44
Rot. Bonds10

About 2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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 155903391) has the molecular formula C31H37N4O9S2+ and a molecular weight of 673.79 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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 CID155903391
Molecular FormulaC31H37N4O9S2+
Molecular Weight673.79 g/mol
Exact Mass673.20
IUPAC Name2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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)OC1CC2CN(S(C)(=O)=O)CC2C1
InChIInChI=1S/C31H36N4O9S2/c1-17-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)45-25(17)26-32-10-11-43-26)16-23(21-8-6-7-9-22(21)42-4)44-20-12-18-14-33(46(5,40)41)15-19(18)13-20/h6-11,18-20,23-24H,12-16H2,1-5H3/p+1
InChIKeyYVDMGHNIXPOCOE-UHFFFAOYSA-O
XLogP3.44
TPSA159.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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 155903391) is 2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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)OC1CC2CN(S(C)(=O)=O)CC2C1.
What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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 YVDMGHNIXPOCOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36N4O9S2/c1-17-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)45-25(17)26-32-10-11-43-26)16-23(21-8-6-7-9-22(21)42-4)44-20-12-18-14-33(46(5,40)41)15-19(18)13-20/h6-11,18-20,23-24H,12-16H2,1-5H3/p+1.
What are the key properties of 2-[1-[2-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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-(2-methoxyphenyl)-2-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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 673.79 g/mol, XLogP of 3.44, 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-[(2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]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 155903391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).