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

C25H33NO4S — CID 86578886

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(=O)n(C)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33NO4S/c1-15-19(21(23(28)29)30-24(2,3)4)20(16-10-12-25(5,6)13-11-16)22(31-15)17-8-9-18(27)26(7)14-17/h8-10,14,21H,11-13H2,1-7H3,(H,28,29)
InChIKeyBBAUCTQDDZZIJO-UHFFFAOYSA-N
MW443.61 g/mol
LogP5.96
Rot. Bonds5

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

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86578886) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86578886
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(=O)n(C)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33NO4S/c1-15-19(21(23(28)29)30-24(2,3)4)20(16-10-12-25(5,6)13-11-16)22(31-15)17-8-9-18(27)26(7)14-17/h8-10,14,21H,11-13H2,1-7H3,(H,28,29)
InChIKeyBBAUCTQDDZZIJO-UHFFFAOYSA-N
XLogP5.96
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-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-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86578886) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2ccc(=O)n(C)c2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BBAUCTQDDZZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-15-19(21(23(28)29)30-24(2,3)4)20(16-10-12-25(5,6)13-11-16)22(31-15)17-8-9-18(27)26(7)14-17/h8-10,14,21H,11-13H2,1-7H3,(H,28,29).
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 443.61 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-methyl-6-oxo-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86578886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).