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

C14H15N3O2S — CID 47284874

IUPAC(4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H15N3O2S/c1-2-12-13(20-16-15-12)14(19)17-6-5-9-3-4-11(18)7-10(9)8-17/h3-4,7,18H,2,5-6,8H2,1H3
InChIKeyDUASDVNDMVXDPG-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.00
Rot. Bonds2

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

(4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 47284874) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID47284874
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H15N3O2S/c1-2-12-13(20-16-15-12)14(19)17-6-5-9-3-4-11(18)7-10(9)8-17/h3-4,7,18H,2,5-6,8H2,1H3
InChIKeyDUASDVNDMVXDPG-UHFFFAOYSA-N
XLogP2.00
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 47284874) is (4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCc1nnsc1C(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is DUASDVNDMVXDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-2-12-13(20-16-15-12)14(19)17-6-5-9-3-4-11(18)7-10(9)8-17/h3-4,7,18H,2,5-6,8H2,1H3.
What are the key properties of (4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 289.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 47284874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).