ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C27H37NO3S — CID 118875718

IUPACethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cc(C)ccn2)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C27H37NO3S/c1-9-30-25(29)23(31-26(4,5)6)21-18(3)32-24(20-16-17(2)12-15-28-20)22(21)19-10-13-27(7,8)14-11-19/h10,12,15-16,23H,9,11,13-14H2,1-8H3
InChIKeyCDVXBKNHMWHBRO-UHFFFAOYSA-N
MW455.66 g/mol
LogP7.44
Rot. Bonds6

About ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118875718) has the molecular formula C27H37NO3S and a molecular weight of 455.66 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118875718
Molecular FormulaC27H37NO3S
Molecular Weight455.66 g/mol
Exact Mass455.25
IUPAC Nameethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cc(C)ccn2)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C27H37NO3S/c1-9-30-25(29)23(31-26(4,5)6)21-18(3)32-24(20-16-17(2)12-15-28-20)22(21)19-10-13-27(7,8)14-11-19/h10,12,15-16,23H,9,11,13-14H2,1-8H3
InChIKeyCDVXBKNHMWHBRO-UHFFFAOYSA-N
XLogP7.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate 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 ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118875718) is ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(-c2cc(C)ccn2)c1C1=CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is CDVXBKNHMWHBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3S/c1-9-30-25(29)23(31-26(4,5)6)21-18(3)32-24(20-16-17(2)12-15-28-20)22(21)19-10-13-27(7,8)14-11-19/h10,12,15-16,23H,9,11,13-14H2,1-8H3.
What are the key properties of ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 455.66 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-methyl-2-pyridinyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118875718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).