7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one

C24H31N3O3S — CID 56668921

IUPAC7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
SMILESCOC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1
InChIInChI=1S/C24H31N3O3S/c1-17(2)27-24(28)21-11-15-31-23(21)22(25-27)18-7-9-20(10-8-18)30-14-5-13-26-12-4-6-19(26)16-29-3/h7-11,15,17,19H,4-6,12-14,16H2,1-3H3/t19-/m0/s1
InChIKeyVHOMOVHJTOKEFG-IBGZPJMESA-N
MW441.60 g/mol
LogP4.59
Rot. Bonds9

About 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one

7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one (PubChem CID 56668921) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
PubChem CID56668921
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
SMILESCOC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1
InChIInChI=1S/C24H31N3O3S/c1-17(2)27-24(28)21-11-15-31-23(21)22(25-27)18-7-9-20(10-8-18)30-14-5-13-26-12-4-6-19(26)16-29-3/h7-11,15,17,19H,4-6,12-14,16H2,1-3H3/t19-/m0/s1
InChIKeyVHOMOVHJTOKEFG-IBGZPJMESA-N
XLogP4.59
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
The IUPAC name of 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one (CID 56668921) is 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one is COC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1.
What is the InChIKey of 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
The InChIKey is VHOMOVHJTOKEFG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-17(2)27-24(28)21-11-15-31-23(21)22(25-27)18-7-9-20(10-8-18)30-14-5-13-26-12-4-6-19(26)16-29-3/h7-11,15,17,19H,4-6,12-14,16H2,1-3H3/t19-/m0/s1.
What are the key properties of 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one has a molecular weight of 441.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 56668921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).