3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C21H20ClN3O3S — CID 24982051

IUPAC3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-13-7-9-14(10-8-13)24-17(26)12-25(2)18(27)11-23-21(28)20-19(22)15-5-3-4-6-16(15)29-20/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyTYDQWNNCMYOMKU-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.69
Rot. Bonds6

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

3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 24982051) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID24982051
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-13-7-9-14(10-8-13)24-17(26)12-25(2)18(27)11-23-21(28)20-19(22)15-5-3-4-6-16(15)29-20/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyTYDQWNNCMYOMKU-UHFFFAOYSA-N
XLogP3.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 24982051) is 3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is TYDQWNNCMYOMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13-7-9-14(10-8-13)24-17(26)12-25(2)18(27)11-23-21(28)20-19(22)15-5-3-4-6-16(15)29-20/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,26).
What are the key properties of 3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24982051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).