2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C20H16Cl2N2O2S — CID 166264190

IUPAC2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESNC(=O)Cc1cccc2c1CCN(C(=O)c1sc3cc(Cl)ccc3c1Cl)C2
InChIInChI=1S/C20H16Cl2N2O2S/c21-13-4-5-15-16(9-13)27-19(18(15)22)20(26)24-7-6-14-11(8-17(23)25)2-1-3-12(14)10-24/h1-5,9H,6-8,10H2,(H2,23,25)
InChIKeyIZMPWCXYHQVXRU-UHFFFAOYSA-N
MW419.33 g/mol
LogP4.43
Rot. Bonds3

About 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 166264190) has the molecular formula C20H16Cl2N2O2S and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID166264190
Molecular FormulaC20H16Cl2N2O2S
Molecular Weight419.33 g/mol
Exact Mass418.03
IUPAC Name2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESNC(=O)Cc1cccc2c1CCN(C(=O)c1sc3cc(Cl)ccc3c1Cl)C2
InChIInChI=1S/C20H16Cl2N2O2S/c21-13-4-5-15-16(9-13)27-19(18(15)22)20(26)24-7-6-14-11(8-17(23)25)2-1-3-12(14)10-24/h1-5,9H,6-8,10H2,(H2,23,25)
InChIKeyIZMPWCXYHQVXRU-UHFFFAOYSA-N
XLogP4.43
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 166264190) is 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is NC(=O)Cc1cccc2c1CCN(C(=O)c1sc3cc(Cl)ccc3c1Cl)C2.
What is the InChIKey of 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is IZMPWCXYHQVXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2S/c21-13-4-5-15-16(9-13)27-19(18(15)22)20(26)24-7-6-14-11(8-17(23)25)2-1-3-12(14)10-24/h1-5,9H,6-8,10H2,(H2,23,25).
What are the key properties of 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 419.33 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 166264190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).