3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide

C21H21ClN2O2S — CID 25163642

IUPAC3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H21ClN2O2S/c1-3-12-24(13-18(25)23-16-10-6-4-8-14(16)2)21(26)20-19(22)15-9-5-7-11-17(15)27-20/h4-11H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyCZMCBVWGZWGVEK-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.35
Rot. Bonds6

About 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide (PubChem CID 25163642) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide
PubChem CID25163642
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H21ClN2O2S/c1-3-12-24(13-18(25)23-16-10-6-4-8-14(16)2)21(26)20-19(22)15-9-5-7-11-17(15)27-20/h4-11H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyCZMCBVWGZWGVEK-UHFFFAOYSA-N
XLogP5.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide (CID 25163642) is 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide is CCCN(CC(=O)Nc1ccccc1C)C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide?
The InChIKey is CZMCBVWGZWGVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-3-12-24(13-18(25)23-16-10-6-4-8-14(16)2)21(26)20-19(22)15-9-5-7-11-17(15)27-20/h4-11H,3,12-13H2,1-2H3,(H,23,25).
What are the key properties of 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 400.93 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25163642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).