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

C18H15ClN2O2S — CID 24819868

IUPACN-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c19-16-13-8-4-5-9-14(13)24-17(16)18(23)21-11-15(22)20-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,22)(H,21,23)
InChIKeyPJPGINOGSPEIGU-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.60
Rot. Bonds5

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

N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 24819868) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID24819868
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c19-16-13-8-4-5-9-14(13)24-17(16)18(23)21-11-15(22)20-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,22)(H,21,23)
InChIKeyPJPGINOGSPEIGU-UHFFFAOYSA-N
XLogP3.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 24819868) is N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is PJPGINOGSPEIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c19-16-13-8-4-5-9-14(13)24-17(16)18(23)21-11-15(22)20-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,22)(H,21,23).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 358.85 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24819868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).