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

C19H16ClN3O3S — CID 24980121

IUPACN-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-11(24)22-12-6-8-13(9-7-12)23-16(25)10-21-19(26)18-17(20)14-4-2-3-5-15(14)27-18/h2-9H,10H2,1H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyRDDVZVKEEXUIJU-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.88
Rot. Bonds5

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

N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 24980121) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID24980121
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC NameN-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-11(24)22-12-6-8-13(9-7-12)23-16(25)10-21-19(26)18-17(20)14-4-2-3-5-15(14)27-18/h2-9H,10H2,1H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyRDDVZVKEEXUIJU-UHFFFAOYSA-N
XLogP3.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 24980121) is N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is CC(=O)Nc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is RDDVZVKEEXUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-11(24)22-12-6-8-13(9-7-12)23-16(25)10-21-19(26)18-17(20)14-4-2-3-5-15(14)27-18/h2-9H,10H2,1H3,(H,21,26)(H,22,24)(H,23,25).
What are the key properties of N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 401.88 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24980121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).