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

C27H37NO4S — CID 86578971

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCn1cc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)ccc1=O
InChIInChI=1S/C27H37NO4S/c1-8-15-28-16-19(9-10-20(28)29)24-22(18-11-13-27(6,7)14-12-18)21(17(2)33-24)23(25(30)31)32-26(3,4)5/h9-11,16,23H,8,12-15H2,1-7H3,(H,30,31)
InChIKeyDHXRLJHODWDAAY-UHFFFAOYSA-N
MW471.66 g/mol
LogP6.83
Rot. Bonds7

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

2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86578971) has the molecular formula C27H37NO4S and a molecular weight of 471.66 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(6-oxo-1-propyl-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-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86578971
Molecular FormulaC27H37NO4S
Molecular Weight471.66 g/mol
Exact Mass471.24
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCn1cc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)ccc1=O
InChIInChI=1S/C27H37NO4S/c1-8-15-28-16-19(9-10-20(28)29)24-22(18-11-13-27(6,7)14-12-18)21(17(2)33-24)23(25(30)31)32-26(3,4)5/h9-11,16,23H,8,12-15H2,1-7H3,(H,30,31)
InChIKeyDHXRLJHODWDAAY-UHFFFAOYSA-N
XLogP6.83
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(6-oxo-1-propyl-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-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86578971) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(6-oxo-1-propyl-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-(6-oxo-1-propyl-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-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCn1cc(-c2sc(C)c(C(OC(C)(C)C)C(=O)O)c2C2=CCC(C)(C)CC2)ccc1=O.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DHXRLJHODWDAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4S/c1-8-15-28-16-19(9-10-20(28)29)24-22(18-11-13-27(6,7)14-12-18)21(17(2)33-24)23(25(30)31)32-26(3,4)5/h9-11,16,23H,8,12-15H2,1-7H3,(H,30,31).
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 471.66 g/mol, XLogP of 6.83, 7 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-(6-oxo-1-propyl-3-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86578971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).