7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

C17H12ClN3O3S — CID 16732167

IUPAC7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESCC(c1ccsc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
InChIInChI=1S/C17H12ClN3O3S/c1-8(9-4-5-25-7-9)21-17(24)13-14(16(23)20-21)19-12-6-10(18)2-3-11(12)15(13)22/h2-8H,1H3,(H,19,22)(H,20,23)
InChIKeyVZHWNSMTILBIFF-UHFFFAOYSA-N
MW373.82 g/mol
LogP2.86
Rot. Bonds2

About 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 16732167) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID16732167
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESCC(c1ccsc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
InChIInChI=1S/C17H12ClN3O3S/c1-8(9-4-5-25-7-9)21-17(24)13-14(16(23)20-21)19-12-6-10(18)2-3-11(12)15(13)22/h2-8H,1H3,(H,19,22)(H,20,23)
InChIKeyVZHWNSMTILBIFF-UHFFFAOYSA-N
XLogP2.86
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 16732167) is 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is CC(c1ccsc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O.
What is the InChIKey of 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is VZHWNSMTILBIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-8(9-4-5-25-7-9)21-17(24)13-14(16(23)20-21)19-12-6-10(18)2-3-11(12)15(13)22/h2-8H,1H3,(H,19,22)(H,20,23).
What are the key properties of 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 373.82 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 16732167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).