N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide

C17H11Cl3N2O2S — CID 55669936

IUPACN-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
SMILESNC(=O)Cc1ccccc1NC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C17H11Cl3N2O2S/c18-9-6-10(19)14-12(7-9)25-16(15(14)20)17(24)22-11-4-2-1-3-8(11)5-13(21)23/h1-4,6-7H,5H2,(H2,21,23)(H,22,24)
InChIKeyUMCWGTMZFGSNRH-UHFFFAOYSA-N
MW413.71 g/mol
LogP5.14
Rot. Bonds4

About N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide

N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide (PubChem CID 55669936) has the molecular formula C17H11Cl3N2O2S and a molecular weight of 413.71 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
PubChem CID55669936
Molecular FormulaC17H11Cl3N2O2S
Molecular Weight413.71 g/mol
Exact Mass411.96
IUPAC NameN-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
SMILESNC(=O)Cc1ccccc1NC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C17H11Cl3N2O2S/c18-9-6-10(19)14-12(7-9)25-16(15(14)20)17(24)22-11-4-2-1-3-8(11)5-13(21)23/h1-4,6-7H,5H2,(H2,21,23)(H,22,24)
InChIKeyUMCWGTMZFGSNRH-UHFFFAOYSA-N
XLogP5.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide (CID 55669936) is N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide is NC(=O)Cc1ccccc1NC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
The InChIKey is UMCWGTMZFGSNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2S/c18-9-6-10(19)14-12(7-9)25-16(15(14)20)17(24)22-11-4-2-1-3-8(11)5-13(21)23/h1-4,6-7H,5H2,(H2,21,23)(H,22,24).
What are the key properties of N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide has a molecular weight of 413.71 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)phenyl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55669936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).