7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine

C16H13N3O2S — CID 133350159

IUPAC7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccnc3ccsc13)CC2
InChIInChI=1S/C16H13N3O2S/c20-19(21)13-2-1-11-4-7-18(10-12(11)9-13)15-3-6-17-14-5-8-22-16(14)15/h1-3,5-6,8-9H,4,7,10H2
InChIKeyBIEKNJONFCFQDR-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.77
Rot. Bonds2

About 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine

7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine (PubChem CID 133350159) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine.

Molecular Properties

Compound Name7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
PubChem CID133350159
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccnc3ccsc13)CC2
InChIInChI=1S/C16H13N3O2S/c20-19(21)13-2-1-11-4-7-18(10-12(11)9-13)15-3-6-17-14-5-8-22-16(14)15/h1-3,5-6,8-9H,4,7,10H2
InChIKeyBIEKNJONFCFQDR-UHFFFAOYSA-N
XLogP3.77
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
CID 133350132
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
CID 26040101
2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 82120293
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[3,2-d]pyrimidine
CID 24607532
4-[4-[2-(methoxymethyl)-4-nitrophenyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 133340855
N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 133350124
7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133350243
N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine
CID 133419544
6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine
CID 171816523

Frequently Asked Questions

What is the IUPAC name of 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine?
The IUPAC name of 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine (CID 133350159) is 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine.
What is the SMILES notation for 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine?
The canonical SMILES for 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine is O=[N+]([O-])c1ccc2c(c1)CN(c1ccnc3ccsc13)CC2.
What is the InChIKey of 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine?
The InChIKey is BIEKNJONFCFQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-19(21)13-2-1-11-4-7-18(10-12(11)9-13)15-3-6-17-14-5-8-22-16(14)15/h1-3,5-6,8-9H,4,7,10H2.
What are the key properties of 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine?
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine has a molecular weight of 311.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine is sourced from PubChem (CID 133350159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).