(4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H21N3O2S — CID 126778682

IUPAC(4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCc1nnsc1C(=O)N1Cc2cc(OC)ccc2CC1c1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-3-18-20(27-23-22-18)21(25)24-13-16-11-17(26-2)10-9-15(16)12-19(24)14-7-5-4-6-8-14/h4-11,19H,3,12-13H2,1-2H3
InChIKeyVTIHJZPLKOSTCA-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.05
Rot. Bonds4

About (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 126778682) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID126778682
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCc1nnsc1C(=O)N1Cc2cc(OC)ccc2CC1c1ccccc1
InChIInChI=1S/C21H21N3O2S/c1-3-18-20(27-23-22-18)21(25)24-13-16-11-17(26-2)10-9-15(16)12-19(24)14-7-5-4-6-8-14/h4-11,19H,3,12-13H2,1-2H3
InChIKeyVTIHJZPLKOSTCA-UHFFFAOYSA-N
XLogP4.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119340090
1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119812460
(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125131468
4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120563732
[5-(aminomethyl)furan-3-yl]-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 126795243
2-[3-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-yl]acetamide
CID 126800421
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51594322
3-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 119163734
7-methoxy-3-phenyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 119932291
[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 156606912
(4-ethylthiadiazol-5-yl)-[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 95583727
[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616263

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 126778682) is (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCc1nnsc1C(=O)N1Cc2cc(OC)ccc2CC1c1ccccc1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is VTIHJZPLKOSTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-18-20(27-23-22-18)21(25)24-13-16-11-17(26-2)10-9-15(16)12-19(24)14-7-5-4-6-8-14/h4-11,19H,3,12-13H2,1-2H3.
What are the key properties of (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 379.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 126778682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).