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

C16H10ClN3O3S — CID 10269854

IUPAC7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(Cc2cccs2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C16H10ClN3O3S/c17-8-3-4-10-11(6-8)18-13-12(14(10)21)16(23)20(19-15(13)22)7-9-2-1-5-24-9/h1-6H,7H2,(H,18,21)(H,19,22)
InChIKeyKMAKOKCMJADPKV-UHFFFAOYSA-N
MW359.79 g/mol
LogP2.29
Rot. Bonds2

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

7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 10269854) has the molecular formula C16H10ClN3O3S and a molecular weight of 359.79 g/mol. Its IUPAC name is 7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID10269854
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.79 g/mol
Exact Mass359.01
IUPAC Name7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(Cc2cccs2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C16H10ClN3O3S/c17-8-3-4-10-11(6-8)18-13-12(14(10)21)16(23)20(19-15(13)22)7-9-2-1-5-24-9/h1-6H,7H2,(H,18,21)(H,19,22)
InChIKeyKMAKOKCMJADPKV-UHFFFAOYSA-N
XLogP2.29
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 52.29
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-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 10269854) is 7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is O=c1[nH]n(Cc2cccs2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12.
What is the InChIKey of 7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is KMAKOKCMJADPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O3S/c17-8-3-4-10-11(6-8)18-13-12(14(10)21)16(23)20(19-15(13)22)7-9-2-1-5-24-9/h1-6H,7H2,(H,18,21)(H,19,22).
What are the key properties of 7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 359.79 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 10269854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).