2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide

C26H37NO2S — CID 10025564

IUPAC2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide
SMILESCCC(CC)(c1ccc(C(N)=O)c(C)c1)c1cc(C)c(CC(C)C(=O)C(C)(C)C)s1
InChIInChI=1S/C26H37NO2S/c1-9-26(10-2,19-11-12-20(24(27)29)16(3)13-19)22-15-17(4)21(30-22)14-18(5)23(28)25(6,7)8/h11-13,15,18H,9-10,14H2,1-8H3,(H2,27,29)
InChIKeyOXQAACXAEFJDGN-UHFFFAOYSA-N
MW427.65 g/mol
LogP6.36
Rot. Bonds8

About 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide

2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide (PubChem CID 10025564) has the molecular formula C26H37NO2S and a molecular weight of 427.65 g/mol. Its IUPAC name is 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide
PubChem CID10025564
Molecular FormulaC26H37NO2S
Molecular Weight427.65 g/mol
Exact Mass427.25
IUPAC Name2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide
SMILESCCC(CC)(c1ccc(C(N)=O)c(C)c1)c1cc(C)c(CC(C)C(=O)C(C)(C)C)s1
InChIInChI=1S/C26H37NO2S/c1-9-26(10-2,19-11-12-20(24(27)29)16(3)13-19)22-15-17(4)21(30-22)14-18(5)23(28)25(6,7)8/h11-13,15,18H,9-10,14H2,1-8H3,(H2,27,29)
InChIKeyOXQAACXAEFJDGN-UHFFFAOYSA-N
XLogP6.36
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide?
The IUPAC name of 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide (CID 10025564) is 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide.
What is the SMILES notation for 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide?
The canonical SMILES for 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide is CCC(CC)(c1ccc(C(N)=O)c(C)c1)c1cc(C)c(CC(C)C(=O)C(C)(C)C)s1.
What is the InChIKey of 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide?
The InChIKey is OXQAACXAEFJDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2S/c1-9-26(10-2,19-11-12-20(24(27)29)16(3)13-19)22-15-17(4)21(30-22)14-18(5)23(28)25(6,7)8/h11-13,15,18H,9-10,14H2,1-8H3,(H2,27,29).
What are the key properties of 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide?
2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide has a molecular weight of 427.65 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[4-methyl-5-(2,4,4-trimethyl-3-oxopentyl)thiophen-2-yl]pentan-3-yl]benzamide is sourced from PubChem (CID 10025564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).