(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C19H17FO3S — CID 7736124

IUPAC(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCc2ccccc2C)sc2cccc(F)c12
InChIInChI=1S/C19H17FO3S/c1-12-6-3-4-7-13(12)10-23-19(21)18-14(11-22-2)17-15(20)8-5-9-16(17)24-18/h3-9H,10-11H2,1-2H3
InChIKeyMTWDATBBCBUHGU-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.85
Rot. Bonds5

About (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 7736124) has the molecular formula C19H17FO3S and a molecular weight of 344.41 g/mol. Its IUPAC name is (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID7736124
Molecular FormulaC19H17FO3S
Molecular Weight344.41 g/mol
Exact Mass344.09
IUPAC Name(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCc2ccccc2C)sc2cccc(F)c12
InChIInChI=1S/C19H17FO3S/c1-12-6-3-4-7-13(12)10-23-19(21)18-14(11-22-2)17-15(20)8-5-9-16(17)24-18/h3-9H,10-11H2,1-2H3
InChIKeyMTWDATBBCBUHGU-UHFFFAOYSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-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

N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
2-(4-fluorophenoxy)ethyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736082
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
CID 55388544

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 7736124) is (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)OCc2ccccc2C)sc2cccc(F)c12.
What is the InChIKey of (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is MTWDATBBCBUHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3S/c1-12-6-3-4-7-13(12)10-23-19(21)18-14(11-22-2)17-15(20)8-5-9-16(17)24-18/h3-9H,10-11H2,1-2H3.
What are the key properties of (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7736124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).