(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate

C19H17ClO4S — CID 7824780

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(C)c(COC(=O)c2sc3ccccc3c2Cl)cc1OC
InChIInChI=1S/C19H17ClO4S/c1-11-8-14(22-2)15(23-3)9-12(11)10-24-19(21)18-17(20)13-6-4-5-7-16(13)25-18/h4-9H,10H2,1-3H3
InChIKeyNRGVAUJPGFOCGT-UHFFFAOYSA-N
MW376.86 g/mol
LogP5.24
Rot. Bonds5

About (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate

(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 7824780) has the molecular formula C19H17ClO4S and a molecular weight of 376.86 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID7824780
Molecular FormulaC19H17ClO4S
Molecular Weight376.86 g/mol
Exact Mass376.05
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(C)c(COC(=O)c2sc3ccccc3c2Cl)cc1OC
InChIInChI=1S/C19H17ClO4S/c1-11-8-14(22-2)15(23-3)9-12(11)10-24-19(21)18-17(20)13-6-4-5-7-16(13)25-18/h4-9H,10H2,1-3H3
InChIKeyNRGVAUJPGFOCGT-UHFFFAOYSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.86
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate 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

2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824647
(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7604966
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 18130498
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
(4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate
CID 8620660
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3655517
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528482

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate (CID 7824780) is (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate is COc1cc(C)c(COC(=O)c2sc3ccccc3c2Cl)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is NRGVAUJPGFOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4S/c1-11-8-14(22-2)15(23-3)9-12(11)10-24-19(21)18-17(20)13-6-4-5-7-16(13)25-18/h4-9H,10H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 376.86 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7824780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).