3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

C19H17ClN2O4S — CID 25161879

IUPAC3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1
InChIInChI=1S/C19H17ClN2O4S/c1-25-11-7-8-13(14(9-11)26-2)22-16(23)10-21-19(24)18-17(20)12-5-3-4-6-15(12)27-18/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyDWDIIGODNCSOFQ-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.94
Rot. Bonds6

About 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 25161879) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID25161879
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1
InChIInChI=1S/C19H17ClN2O4S/c1-25-11-7-8-13(14(9-11)26-2)22-16(23)10-21-19(24)18-17(20)12-5-3-4-6-15(12)27-18/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyDWDIIGODNCSOFQ-UHFFFAOYSA-N
XLogP3.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 25161879) is 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1.
What is the InChIKey of 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DWDIIGODNCSOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-25-11-7-8-13(14(9-11)26-2)22-16(23)10-21-19(24)18-17(20)12-5-3-4-6-15(12)27-18/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25161879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).