5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

C28H29N3O2S — CID 122424388

IUPAC5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3csc(C(C)O)c3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C28H29N3O2S/c1-17(2)12-24-23-15-31(14-20-10-7-9-19-8-5-6-11-22(19)20)27(26(23)28(33)30(4)29-24)21-13-25(18(3)32)34-16-21/h5-11,13,15-18,32H,12,14H2,1-4H3
InChIKeyXXJZGVJVXLISJO-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.92
Rot. Bonds6

About 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424388) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424388
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC Name5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3csc(C(C)O)c3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C28H29N3O2S/c1-17(2)12-24-23-15-31(14-20-10-7-9-19-8-5-6-11-22(19)20)27(26(23)28(33)30(4)29-24)21-13-25(18(3)32)34-16-21/h5-11,13,15-18,32H,12,14H2,1-4H3
InChIKeyXXJZGVJVXLISJO-UHFFFAOYSA-N
XLogP5.92
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424388) is 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3csc(C(C)O)c3)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is XXJZGVJVXLISJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-17(2)12-24-23-15-31(14-20-10-7-9-19-8-5-6-11-22(19)20)27(26(23)28(33)30(4)29-24)21-13-25(18(3)32)34-16-21/h5-11,13,15-18,32H,12,14H2,1-4H3.
What are the key properties of 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 471.63 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-hydroxyethyl)thiophen-3-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).