7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline

C16H14N2O4S2 — CID 141052104

IUPAC7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline
SMILESCOCCOc1ccc2c(Sc3ccc([N+](=O)[O-])s3)ccnc2c1
InChIInChI=1S/C16H14N2O4S2/c1-21-8-9-22-11-2-3-12-13(10-11)17-7-6-14(12)23-16-5-4-15(24-16)18(19)20/h2-7,10H,8-9H2,1H3
InChIKeyUNHPRXZQYWZPJF-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.38
Rot. Bonds7

About 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline

7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline (PubChem CID 141052104) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline.

Molecular Properties

Compound Name7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline
PubChem CID141052104
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline
SMILESCOCCOc1ccc2c(Sc3ccc([N+](=O)[O-])s3)ccnc2c1
InChIInChI=1S/C16H14N2O4S2/c1-21-8-9-22-11-2-3-12-13(10-11)17-7-6-14(12)23-16-5-4-15(24-16)18(19)20/h2-7,10H,8-9H2,1H3
InChIKeyUNHPRXZQYWZPJF-UHFFFAOYSA-N
XLogP4.38
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline?
The IUPAC name of 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline (CID 141052104) is 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline.
What is the SMILES notation for 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline?
The canonical SMILES for 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline is COCCOc1ccc2c(Sc3ccc([N+](=O)[O-])s3)ccnc2c1.
What is the InChIKey of 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline?
The InChIKey is UNHPRXZQYWZPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-21-8-9-22-11-2-3-12-13(10-11)17-7-6-14(12)23-16-5-4-15(24-16)18(19)20/h2-7,10H,8-9H2,1H3.
What are the key properties of 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline?
7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline has a molecular weight of 362.43 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline is sourced from PubChem (CID 141052104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).