1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one

C20H26O3S — CID 59497920

IUPAC1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one
SMILESCOc1cc(O)ccc1CCC(=O)c1sc(C)c(CC(C)C)c1C
InChIInChI=1S/C20H26O3S/c1-12(2)10-17-13(3)20(24-14(17)4)18(22)9-7-15-6-8-16(21)11-19(15)23-5/h6,8,11-12,21H,7,9-10H2,1-5H3
InChIKeyHRQGWOHJNOCHCT-UHFFFAOYSA-N
MW346.49 g/mol
LogP5.09
Rot. Bonds7

About 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one

1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one (PubChem CID 59497920) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one
PubChem CID59497920
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one
SMILESCOc1cc(O)ccc1CCC(=O)c1sc(C)c(CC(C)C)c1C
InChIInChI=1S/C20H26O3S/c1-12(2)10-17-13(3)20(24-14(17)4)18(22)9-7-15-6-8-16(21)11-19(15)23-5/h6,8,11-12,21H,7,9-10H2,1-5H3
InChIKeyHRQGWOHJNOCHCT-UHFFFAOYSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 139808083
1-[2,4-dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 146613965
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
4-(hydroxymethyl)-3-methoxyphenol
CID 3759783
3-methoxy-4-(propan-2-ylsulfonylmethyl)phenol
CID 117219444
4-[3-(dimethylamino)propyl]-3-methoxyphenol
CID 170865239
4-(fluoromethyl)-3-methoxyphenol
CID 91883535
ethyl 3-[4-hydroxy-2-[(2-methoxyphenyl)methoxy]phenyl]propanoate
CID 139988094
3-[2-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[2-[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-5-hydroxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]ethyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-hydroxyphenyl]propanoic acid
CID 22866678
1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one
CID 42607666
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid
CID 57266066
(4-hydroxy-2-methoxyphenyl)methanesulfonyl chloride
CID 117345788

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one (CID 59497920) is 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one is COc1cc(O)ccc1CCC(=O)c1sc(C)c(CC(C)C)c1C.
What is the InChIKey of 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one?
The InChIKey is HRQGWOHJNOCHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-12(2)10-17-13(3)20(24-14(17)4)18(22)9-7-15-6-8-16(21)11-19(15)23-5/h6,8,11-12,21H,7,9-10H2,1-5H3.
What are the key properties of 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one?
1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one has a molecular weight of 346.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 59497920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).