N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

C19H16ClFN2O3S — CID 9118903

IUPACN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C19H16ClFN2O3S/c1-23(10-18(24)22-14-8-11(20)6-7-15(14)26-2)19(25)17-9-12-13(21)4-3-5-16(12)27-17/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyZQNRDABXXOIIEN-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.41
Rot. Bonds5

About N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 9118903) has the molecular formula C19H16ClFN2O3S and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID9118903
Molecular FormulaC19H16ClFN2O3S
Molecular Weight406.87 g/mol
Exact Mass406.06
IUPAC NameN-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C19H16ClFN2O3S/c1-23(10-18(24)22-14-8-11(20)6-7-15(14)26-2)19(25)17-9-12-13(21)4-3-5-16(12)27-17/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyZQNRDABXXOIIEN-UHFFFAOYSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-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 N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide (CID 9118903) is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is ZQNRDABXXOIIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S/c1-23(10-18(24)22-14-8-11(20)6-7-15(14)26-2)19(25)17-9-12-13(21)4-3-5-16(12)27-17/h3-9H,10H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9118903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).