methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate

C26H28O3S — CID 59942804

IUPACmethyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)s1
InChIInChI=1S/C26H28O3S/c1-17-6-10-19(11-7-17)21-14-23(22(27)15-26(3,4)16-24(28)29-5)30-25(21)20-12-8-18(2)9-13-20/h6-14H,15-16H2,1-5H3
InChIKeyAYHYINWBDNWHGJ-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.86
Rot. Bonds7

About methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate

methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate (PubChem CID 59942804) has the molecular formula C26H28O3S and a molecular weight of 420.57 g/mol. Its IUPAC name is methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate
PubChem CID59942804
Molecular FormulaC26H28O3S
Molecular Weight420.57 g/mol
Exact Mass420.18
IUPAC Namemethyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)s1
InChIInChI=1S/C26H28O3S/c1-17-6-10-19(11-7-17)21-14-23(22(27)15-26(3,4)16-24(28)29-5)30-25(21)20-12-8-18(2)9-13-20/h6-14H,15-16H2,1-5H3
InChIKeyAYHYINWBDNWHGJ-UHFFFAOYSA-N
XLogP6.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate (CID 59942804) is methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate is COC(=O)CC(C)(C)CC(=O)c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)s1.
What is the InChIKey of methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is AYHYINWBDNWHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3S/c1-17-6-10-19(11-7-17)21-14-23(22(27)15-26(3,4)16-24(28)29-5)30-25(21)20-12-8-18(2)9-13-20/h6-14H,15-16H2,1-5H3.
What are the key properties of methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate?
methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 420.57 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 59942804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).