1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one

C18H20O4S2 — CID 123467751

IUPAC1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one
SMILESCOC(CO)(CC(=O)c1cc2c(C)c(C)c3ccsc3c2s1)OC
InChIInChI=1S/C18H20O4S2/c1-10-11(2)13-7-15(14(20)8-18(9-19,21-3)22-4)24-17(13)16-12(10)5-6-23-16/h5-7,19H,8-9H2,1-4H3
InChIKeyHKXMVILKAFTQSK-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.29
Rot. Bonds6

About 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one

1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one (PubChem CID 123467751) has the molecular formula C18H20O4S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one.

Molecular Properties

Compound Name1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one
PubChem CID123467751
Molecular FormulaC18H20O4S2
Molecular Weight364.49 g/mol
Exact Mass364.08
IUPAC Name1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one
SMILESCOC(CO)(CC(=O)c1cc2c(C)c(C)c3ccsc3c2s1)OC
InChIInChI=1S/C18H20O4S2/c1-10-11(2)13-7-15(14(20)8-18(9-19,21-3)22-4)24-17(13)16-12(10)5-6-23-16/h5-7,19H,8-9H2,1-4H3
InChIKeyHKXMVILKAFTQSK-UHFFFAOYSA-N
XLogP4.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-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-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione
CID 123984100
(4-methyl-7-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130899140
(5-fluoro-4-methyl-1-benzothiophen-7-yl)methanol
CID 130987115
7-ethyl-4-methyl-1-benzothiophene-5-carbaldehyde
CID 131196397
7-tert-butyl-4,5-dimethyl-1-benzothiophene
CID 134487221
7-ethyl-4-methoxy-1-benzothiophen-5-amine
CID 130788703
4,5,7-trimethyl-1-benzothiophene
CID 59646225
4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79996886
4-ethyl-6-methyl-1-benzothiophene-7-thiol
CID 131196353
4-ethyl-6-methyl-1-benzothiophen-7-ol
CID 131219308
1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol
CID 123944438
methyl 5-[4,5-bis(4-methylphenyl)thiophen-2-yl]-3,3-dimethyl-5-oxopentanoate
CID 59942804

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one?
The IUPAC name of 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one (CID 123467751) is 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one.
What is the SMILES notation for 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one?
The canonical SMILES for 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one is COC(CO)(CC(=O)c1cc2c(C)c(C)c3ccsc3c2s1)OC.
What is the InChIKey of 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one?
The InChIKey is HKXMVILKAFTQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S2/c1-10-11(2)13-7-15(14(20)8-18(9-19,21-3)22-4)24-17(13)16-12(10)5-6-23-16/h5-7,19H,8-9H2,1-4H3.
What are the key properties of 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one?
1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one has a molecular weight of 364.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one is sourced from PubChem (CID 123467751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).