3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone

C14H12N2O3S — CID 763564

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc2C1
InChIInChI=1S/C14H12N2O3S/c17-14(12-5-6-13(20-12)16(18)19)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2
InChIKeyBRFHWWJKHQCZRX-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.85
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone (PubChem CID 763564) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone
PubChem CID763564
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc2C1
InChIInChI=1S/C14H12N2O3S/c17-14(12-5-6-13(20-12)16(18)19)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2
InChIKeyBRFHWWJKHQCZRX-UHFFFAOYSA-N
XLogP2.85
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone (CID 763564) is 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone?
The InChIKey is BRFHWWJKHQCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-14(12-5-6-13(20-12)16(18)19)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone has a molecular weight of 288.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 763564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).