N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H17Cl2NOS — CID 3972569

IUPACN-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC1CCc2c(C(=O)Nc3cccc(Cl)c3Cl)csc2C1
InChIInChI=1S/C17H17Cl2NOS/c1-2-10-6-7-11-12(9-22-15(11)8-10)17(21)20-14-5-3-4-13(18)16(14)19/h3-5,9-10H,2,6-8H2,1H3,(H,20,21)
InChIKeyVTWWKGRSCSBUOK-UHFFFAOYSA-N
MW354.30 g/mol
LogP5.82
Rot. Bonds3

About N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3972569) has the molecular formula C17H17Cl2NOS and a molecular weight of 354.30 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3972569
Molecular FormulaC17H17Cl2NOS
Molecular Weight354.30 g/mol
Exact Mass353.04
IUPAC NameN-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC1CCc2c(C(=O)Nc3cccc(Cl)c3Cl)csc2C1
InChIInChI=1S/C17H17Cl2NOS/c1-2-10-6-7-11-12(9-22-15(11)8-10)17(21)20-14-5-3-4-13(18)16(14)19/h3-5,9-10H,2,6-8H2,1H3,(H,20,21)
InChIKeyVTWWKGRSCSBUOK-UHFFFAOYSA-N
XLogP5.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.30
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3972569) is N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC1CCc2c(C(=O)Nc3cccc(Cl)c3Cl)csc2C1.
What is the InChIKey of N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VTWWKGRSCSBUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NOS/c1-2-10-6-7-11-12(9-22-15(11)8-10)17(21)20-14-5-3-4-13(18)16(14)19/h3-5,9-10H,2,6-8H2,1H3,(H,20,21).
What are the key properties of N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 354.30 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3972569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).