3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide

C18H15ClFNO3S — CID 31007555

IUPAC3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C18H15ClFNO3S/c1-23-12-4-6-14(24-2)10(7-12)9-21-18(22)17-16(19)13-5-3-11(20)8-15(13)25-17/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyZJGXWSKXUUITTJ-UHFFFAOYSA-N
MW379.84 g/mol
LogP4.64
Rot. Bonds5

About 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 31007555) has the molecular formula C18H15ClFNO3S and a molecular weight of 379.84 g/mol. Its IUPAC name is 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID31007555
Molecular FormulaC18H15ClFNO3S
Molecular Weight379.84 g/mol
Exact Mass379.04
IUPAC Name3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C18H15ClFNO3S/c1-23-12-4-6-14(24-2)10(7-12)9-21-18(22)17-16(19)13-5-3-11(20)8-15(13)25-17/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyZJGXWSKXUUITTJ-UHFFFAOYSA-N
XLogP4.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-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 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 31007555) is 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide is COc1ccc(OC)c(CNC(=O)c2sc3cc(F)ccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is ZJGXWSKXUUITTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3S/c1-23-12-4-6-14(24-2)10(7-12)9-21-18(22)17-16(19)13-5-3-11(20)8-15(13)25-17/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 379.84 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,5-dimethoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 31007555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).