5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione

C13H14ClN3O3S — CID 177000138

IUPAC5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione
SMILESCn1c(=O)c(C2CCS(=O)CC2)cc2c(Cl)n[nH]c(=O)c21
InChIInChI=1S/C13H14ClN3O3S/c1-17-10-9(11(14)15-16-12(10)18)6-8(13(17)19)7-2-4-21(20)5-3-7/h6-7H,2-5H2,1H3,(H,16,18)
InChIKeyGYGQWAXERKRNMS-UHFFFAOYSA-N
MW327.79 g/mol
LogP0.90
Rot. Bonds1

About 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione

5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione (PubChem CID 177000138) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione
PubChem CID177000138
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione
SMILESCn1c(=O)c(C2CCS(=O)CC2)cc2c(Cl)n[nH]c(=O)c21
InChIInChI=1S/C13H14ClN3O3S/c1-17-10-9(11(14)15-16-12(10)18)6-8(13(17)19)7-2-4-21(20)5-3-7/h6-7H,2-5H2,1H3,(H,16,18)
InChIKeyGYGQWAXERKRNMS-UHFFFAOYSA-N
XLogP0.90
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione?
The IUPAC name of 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione (CID 177000138) is 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione.
What is the SMILES notation for 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione?
The canonical SMILES for 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione is Cn1c(=O)c(C2CCS(=O)CC2)cc2c(Cl)n[nH]c(=O)c21.
What is the InChIKey of 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione?
The InChIKey is GYGQWAXERKRNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-17-10-9(11(14)15-16-12(10)18)6-8(13(17)19)7-2-4-21(20)5-3-7/h6-7H,2-5H2,1H3,(H,16,18).
What are the key properties of 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione?
5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione has a molecular weight of 327.79 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-(1-oxothian-4-yl)-7H-pyrido[2,3-d]pyridazine-2,8-dione is sourced from PubChem (CID 177000138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).