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

C27H37NO3S — CID 74220863

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCc1ccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)nc1
InChIInChI=1S/C27H37NO3S/c1-8-9-18-10-11-20(28-16-18)24-22(19-12-14-27(6,7)15-13-19)21(17(2)32-24)23(25(29)30)31-26(3,4)5/h10-12,16,23H,8-9,13-15H2,1-7H3,(H,29,30)
InChIKeyJIDFWTIBJXMDOY-UHFFFAOYSA-N
MW455.66 g/mol
LogP7.61
Rot. Bonds7

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

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 74220863) has the molecular formula C27H37NO3S and a molecular weight of 455.66 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-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-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID74220863
Molecular FormulaC27H37NO3S
Molecular Weight455.66 g/mol
Exact Mass455.25
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCc1ccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)nc1
InChIInChI=1S/C27H37NO3S/c1-8-9-18-10-11-20(28-16-18)24-22(19-12-14-27(6,7)15-13-19)21(17(2)32-24)23(25(29)30)31-26(3,4)5/h10-12,16,23H,8-9,13-15H2,1-7H3,(H,29,30)
InChIKeyJIDFWTIBJXMDOY-UHFFFAOYSA-N
XLogP7.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-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-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 74220863) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-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-(5-propyl-2-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-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCc1ccc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)nc1.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JIDFWTIBJXMDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3S/c1-8-9-18-10-11-20(28-16-18)24-22(19-12-14-27(6,7)15-13-19)21(17(2)32-24)23(25(29)30)31-26(3,4)5/h10-12,16,23H,8-9,13-15H2,1-7H3,(H,29,30).
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 455.66 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(5-propyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 74220863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).