N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide

C23H17N3OS2 — CID 68786952

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide
SMILESCc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H17N3OS2/c1-14-13-28-22(21(14)23-25-18-7-2-3-8-19(18)29-23)26-20(27)11-15-5-4-6-16-12-24-10-9-17(15)16/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyRIWOUTFIUQAVSK-UHFFFAOYSA-N
MW415.54 g/mol
LogP6.06
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide (PubChem CID 68786952) has the molecular formula C23H17N3OS2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide
PubChem CID68786952
Molecular FormulaC23H17N3OS2
Molecular Weight415.54 g/mol
Exact Mass415.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide
SMILESCc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H17N3OS2/c1-14-13-28-22(21(14)23-25-18-7-2-3-8-19(18)29-23)26-20(27)11-15-5-4-6-16-12-24-10-9-17(15)16/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyRIWOUTFIUQAVSK-UHFFFAOYSA-N
XLogP6.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide (CID 68786952) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide is Cc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide?
The InChIKey is RIWOUTFIUQAVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS2/c1-14-13-28-22(21(14)23-25-18-7-2-3-8-19(18)29-23)26-20(27)11-15-5-4-6-16-12-24-10-9-17(15)16/h2-10,12-13H,11H2,1H3,(H,26,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide has a molecular weight of 415.54 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-2-isoquinolin-5-ylacetamide is sourced from PubChem (CID 68786952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).