2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H37NO4S — CID 86578927

IUPAC2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(=O)n(Cc3ccccc3)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H37NO4S/c1-20-25(27(29(34)35)36-30(2,3)4)26(22-14-16-31(5,6)17-15-22)28(37-20)23-12-13-24(33)32(19-23)18-21-10-8-7-9-11-21/h7-14,19,27H,15-18H2,1-6H3,(H,34,35)
InChIKeyQAHMGELIUOOMBA-UHFFFAOYSA-N
MW519.71 g/mol
LogP7.47
Rot. Bonds7

About 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86578927) has the molecular formula C31H37NO4S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86578927
Molecular FormulaC31H37NO4S
Molecular Weight519.71 g/mol
Exact Mass519.24
IUPAC Name2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(=O)n(Cc3ccccc3)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H37NO4S/c1-20-25(27(29(34)35)36-30(2,3)4)26(22-14-16-31(5,6)17-15-22)28(37-20)23-12-13-24(33)32(19-23)18-21-10-8-7-9-11-21/h7-14,19,27H,15-18H2,1-6H3,(H,34,35)
InChIKeyQAHMGELIUOOMBA-UHFFFAOYSA-N
XLogP7.47
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86578927) is 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2ccc(=O)n(Cc3ccccc3)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QAHMGELIUOOMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4S/c1-20-25(27(29(34)35)36-30(2,3)4)26(22-14-16-31(5,6)17-15-22)28(37-20)23-12-13-24(33)32(19-23)18-21-10-8-7-9-11-21/h7-14,19,27H,15-18H2,1-6H3,(H,34,35).
What are the key properties of 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 519.71 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzyl-6-oxo-3-pyridinyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86578927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).