2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one

C24H29N3O2S — CID 19825032

IUPAC2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one
SMILESCc1ccc2c(c1)C1=NN(c3ccc(OCC(C)CN(C)C)cc3)C(=O)CC1CS2
InChIInChI=1S/C24H29N3O2S/c1-16-5-10-22-21(11-16)24-18(15-30-22)12-23(28)27(25-24)19-6-8-20(9-7-19)29-14-17(2)13-26(3)4/h5-11,17-18H,12-15H2,1-4H3
InChIKeyNKQKIVWIPCYGST-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.43
Rot. Bonds6

About 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one

2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one (PubChem CID 19825032) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one
PubChem CID19825032
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one
SMILESCc1ccc2c(c1)C1=NN(c3ccc(OCC(C)CN(C)C)cc3)C(=O)CC1CS2
InChIInChI=1S/C24H29N3O2S/c1-16-5-10-22-21(11-16)24-18(15-30-22)12-23(28)27(25-24)19-6-8-20(9-7-19)29-14-17(2)13-26(3)4/h5-11,17-18H,12-15H2,1-4H3
InChIKeyNKQKIVWIPCYGST-UHFFFAOYSA-N
XLogP4.43
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one (CID 19825032) is 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one is Cc1ccc2c(c1)C1=NN(c3ccc(OCC(C)CN(C)C)cc3)C(=O)CC1CS2.
What is the InChIKey of 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one?
The InChIKey is NKQKIVWIPCYGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-16-5-10-22-21(11-16)24-18(15-30-22)12-23(28)27(25-24)19-6-8-20(9-7-19)29-14-17(2)13-26(3)4/h5-11,17-18H,12-15H2,1-4H3.
What are the key properties of 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one?
2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one has a molecular weight of 423.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)-2-methylpropoxy]phenyl]-9-methyl-4a,5-dihydro-4H-thiochromeno[4,3-c]pyridazin-3-one is sourced from PubChem (CID 19825032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).