1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one

C17H17N5OS — CID 646775

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one
SMILESO=C(CCn1nnc(-c2cccs2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17N5OS/c23-16(21-9-7-13-4-1-2-5-14(13)12-21)8-10-22-19-17(18-20-22)15-6-3-11-24-15/h1-6,11H,7-10,12H2
InChIKeyZNECEXHENSIHRL-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.38
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one (PubChem CID 646775) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one
PubChem CID646775
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one
SMILESO=C(CCn1nnc(-c2cccs2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17N5OS/c23-16(21-9-7-13-4-1-2-5-14(13)12-21)8-10-22-19-17(18-20-22)15-6-3-11-24-15/h1-6,11H,7-10,12H2
InChIKeyZNECEXHENSIHRL-UHFFFAOYSA-N
XLogP2.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one (CID 646775) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one is O=C(CCn1nnc(-c2cccs2)n1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one?
The InChIKey is ZNECEXHENSIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c23-16(21-9-7-13-4-1-2-5-14(13)12-21)8-10-22-19-17(18-20-22)15-6-3-11-24-15/h1-6,11H,7-10,12H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one has a molecular weight of 339.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-1-one is sourced from PubChem (CID 646775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).