1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone

C19H18N2OS2 — CID 20995798

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(-c2cccs2)c(CC(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C19H18N2OS2/c1-13-20-19(16-7-4-10-23-16)17(24-13)11-18(22)21-9-8-14-5-2-3-6-15(14)12-21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyNRTDDXFAHKOEJC-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.31
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone (PubChem CID 20995798) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
PubChem CID20995798
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(-c2cccs2)c(CC(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C19H18N2OS2/c1-13-20-19(16-7-4-10-23-16)17(24-13)11-18(22)21-9-8-14-5-2-3-6-15(14)12-21/h2-7,10H,8-9,11-12H2,1H3
InChIKeyNRTDDXFAHKOEJC-UHFFFAOYSA-N
XLogP4.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone (CID 20995798) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone is Cc1nc(-c2cccs2)c(CC(=O)N2CCc3ccccc3C2)s1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone?
The InChIKey is NRTDDXFAHKOEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-13-20-19(16-7-4-10-23-16)17(24-13)11-18(22)21-9-8-14-5-2-3-6-15(14)12-21/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone has a molecular weight of 354.50 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 20995798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).