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

C22H23ClN2O4S — CID 24981772

IUPAC3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1OCC
InChIInChI=1S/C22H23ClN2O4S/c1-4-28-16-11-10-14(12-17(16)29-5-2)24-19(26)13-25(3)22(27)21-20(23)15-8-6-7-9-18(15)30-21/h6-12H,4-5,13H2,1-3H3,(H,24,26)
InChIKeyVYXZRPPJGMJHLO-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.06
Rot. Bonds8

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

3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 24981772) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID24981772
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1OCC
InChIInChI=1S/C22H23ClN2O4S/c1-4-28-16-11-10-14(12-17(16)29-5-2)24-19(26)13-25(3)22(27)21-20(23)15-8-6-7-9-18(15)30-21/h6-12H,4-5,13H2,1-3H3,(H,24,26)
InChIKeyVYXZRPPJGMJHLO-UHFFFAOYSA-N
XLogP5.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 24981772) is 3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is CCOc1ccc(NC(=O)CN(C)C(=O)c2sc3ccccc3c2Cl)cc1OCC.
What is the InChIKey of 3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is VYXZRPPJGMJHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-4-28-16-11-10-14(12-17(16)29-5-2)24-19(26)13-25(3)22(27)21-20(23)15-8-6-7-9-18(15)30-21/h6-12H,4-5,13H2,1-3H3,(H,24,26).
What are the key properties of 3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24981772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).