5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide

C25H37NO5S2 — CID 70891053

IUPAC5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C25H37NO5S2/c1-9-25(10-2,21-14-17(4)22(32-21)23(28)26-33(8,29)30)18-11-12-19(16(3)13-18)31-15-20(27)24(5,6)7/h11-14,20,27H,9-10,15H2,1-8H3,(H,26,28)
InChIKeyPXTFWOWEDCRAFW-UHFFFAOYSA-N
MW495.71 g/mol
LogP4.95
Rot. Bonds9

About 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide

5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide (PubChem CID 70891053) has the molecular formula C25H37NO5S2 and a molecular weight of 495.71 g/mol. Its IUPAC name is 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide
PubChem CID70891053
Molecular FormulaC25H37NO5S2
Molecular Weight495.71 g/mol
Exact Mass495.21
IUPAC Name5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C25H37NO5S2/c1-9-25(10-2,21-14-17(4)22(32-21)23(28)26-33(8,29)30)18-11-12-19(16(3)13-18)31-15-20(27)24(5,6)7/h11-14,20,27H,9-10,15H2,1-8H3,(H,26,28)
InChIKeyPXTFWOWEDCRAFW-UHFFFAOYSA-N
XLogP4.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide 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 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide (CID 70891053) is 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc(C)c(C(=O)NS(C)(=O)=O)s1.
What is the InChIKey of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide?
The InChIKey is PXTFWOWEDCRAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO5S2/c1-9-25(10-2,21-14-17(4)22(32-21)23(28)26-33(8,29)30)18-11-12-19(16(3)13-18)31-15-20(27)24(5,6)7/h11-14,20,27H,9-10,15H2,1-8H3,(H,26,28).
What are the key properties of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide?
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide has a molecular weight of 495.71 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 70891053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).