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

C19H15ClN2O3S — CID 9165128

IUPACN-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C19H15ClN2O3S/c1-11(23)12-5-4-6-13(9-12)22-16(24)10-21-19(25)18-17(20)14-7-2-3-8-15(14)26-18/h2-9H,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyYGRKQFIRNYYTNW-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.13
Rot. Bonds5

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

N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 9165128) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID9165128
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC NameN-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C19H15ClN2O3S/c1-11(23)12-5-4-6-13(9-12)22-16(24)10-21-19(25)18-17(20)14-7-2-3-8-15(14)26-18/h2-9H,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyYGRKQFIRNYYTNW-UHFFFAOYSA-N
XLogP4.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 9165128) is N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is CC(=O)c1cccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is YGRKQFIRNYYTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-11(23)12-5-4-6-13(9-12)22-16(24)10-21-19(25)18-17(20)14-7-2-3-8-15(14)26-18/h2-9H,10H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 386.86 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-acetylanilino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9165128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).