2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one

C26H36N4OS — CID 10456554

IUPAC2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one
SMILESCCC(CC)(c1ccc(-c2nn[nH]n2)c(C)c1)c1cc(C)c(CC(C)C(=O)C(C)(C)C)s1
InChIInChI=1S/C26H36N4OS/c1-9-26(10-2,19-11-12-20(16(3)13-19)24-27-29-30-28-24)22-15-17(4)21(32-22)14-18(5)23(31)25(6,7)8/h11-13,15,18H,9-10,14H2,1-8H3,(H,27,28,29,30)
InChIKeyGKPLSAOTFNOGDM-UHFFFAOYSA-N
MW452.67 g/mol
LogP6.44
Rot. Bonds8

About 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one

2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one (PubChem CID 10456554) has the molecular formula C26H36N4OS and a molecular weight of 452.67 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one.

Molecular Properties

Compound Name2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one
PubChem CID10456554
Molecular FormulaC26H36N4OS
Molecular Weight452.67 g/mol
Exact Mass452.26
IUPAC Name2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one
SMILESCCC(CC)(c1ccc(-c2nn[nH]n2)c(C)c1)c1cc(C)c(CC(C)C(=O)C(C)(C)C)s1
InChIInChI=1S/C26H36N4OS/c1-9-26(10-2,19-11-12-20(16(3)13-19)24-27-29-30-28-24)22-15-17(4)21(32-22)14-18(5)23(31)25(6,7)8/h11-13,15,18H,9-10,14H2,1-8H3,(H,27,28,29,30)
InChIKeyGKPLSAOTFNOGDM-UHFFFAOYSA-N
XLogP6.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one?
The IUPAC name of 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one (CID 10456554) is 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one.
What is the SMILES notation for 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one?
The canonical SMILES for 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one is CCC(CC)(c1ccc(-c2nn[nH]n2)c(C)c1)c1cc(C)c(CC(C)C(=O)C(C)(C)C)s1.
What is the InChIKey of 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one?
The InChIKey is GKPLSAOTFNOGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4OS/c1-9-26(10-2,19-11-12-20(16(3)13-19)24-27-29-30-28-24)22-15-17(4)21(32-22)14-18(5)23(31)25(6,7)8/h11-13,15,18H,9-10,14H2,1-8H3,(H,27,28,29,30).
What are the key properties of 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one?
2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one has a molecular weight of 452.67 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-[3-methyl-5-[3-[3-methyl-4-(2H-tetrazol-5-yl)phenyl]pentan-3-yl]thiophen-2-yl]pentan-3-one is sourced from PubChem (CID 10456554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).