bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)

C95H98N18O7S5 — CID 158152790

IUPACbis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)
SMILESCc1ccc(-c2cc3c(CC4CCNC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCNC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCNC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCOC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCOC4)nnc(C(N)=O)c3s2)cc1
InChIInChI=1S/3C19H20N4OS.2C19H19N3O2S/c3*1-11-2-4-13(5-3-11)16-9-14-15(8-12-6-7-21-10-12)22-23-17(19(20)24)18(14)25-16;2*1-11-2-4-13(5-3-11)16-9-14-15(8-12-6-7-24-10-12)21-22-17(19(20)23)18(14)25-16/h3*2-5,9,12,21H,6-8,10H2,1H3,(H2,20,24);2*2-5,9,12H,6-8,10H2,1H3,(H2,20,23)
InChIKeyFVIAADZYMLJGSP-UHFFFAOYSA-N
MW1764.28 g/mol
LogP15.44
Rot. Bonds20

About bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)

bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) (PubChem CID 158152790) has the molecular formula C95H98N18O7S5 and a molecular weight of 1764.28 g/mol. Its IUPAC name is bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide).

Molecular Properties

Compound Namebis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)
PubChem CID158152790
Molecular FormulaC95H98N18O7S5
Molecular Weight1764.28 g/mol
Exact Mass1762.65
IUPAC Namebis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)
SMILESCc1ccc(-c2cc3c(CC4CCNC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCNC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCNC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCOC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCOC4)nnc(C(N)=O)c3s2)cc1
InChIInChI=1S/3C19H20N4OS.2C19H19N3O2S/c3*1-11-2-4-13(5-3-11)16-9-14-15(8-12-6-7-21-10-12)22-23-17(19(20)24)18(14)25-16;2*1-11-2-4-13(5-3-11)16-9-14-15(8-12-6-7-24-10-12)21-22-17(19(20)23)18(14)25-16/h3*2-5,9,12,21H,6-8,10H2,1H3,(H2,20,24);2*2-5,9,12H,6-8,10H2,1H3,(H2,20,23)
InChIKeyFVIAADZYMLJGSP-UHFFFAOYSA-N
XLogP15.44
TPSA398.90 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.28
LogP ≤ 515.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?
The IUPAC name of bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) (CID 158152790) is bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide).
What is the SMILES notation for bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?
The canonical SMILES for bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) is Cc1ccc(-c2cc3c(CC4CCNC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCNC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCNC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCOC4)nnc(C(N)=O)c3s2)cc1.Cc1ccc(-c2cc3c(CC4CCOC4)nnc(C(N)=O)c3s2)cc1.
What is the InChIKey of bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?
The InChIKey is FVIAADZYMLJGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H20N4OS.2C19H19N3O2S/c3*1-11-2-4-13(5-3-11)16-9-14-15(8-12-6-7-21-10-12)22-23-17(19(20)24)18(14)25-16;2*1-11-2-4-13(5-3-11)16-9-14-15(8-12-6-7-24-10-12)21-22-17(19(20)23)18(14)25-16/h3*2-5,9,12,21H,6-8,10H2,1H3,(H2,20,24);2*2-5,9,12H,6-8,10H2,1H3,(H2,20,23).
What are the key properties of bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide)?
bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) has a molecular weight of 1764.28 g/mol, XLogP of 15.44, 20 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-methylphenyl)-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);tris(2-(4-methylphenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide) is sourced from PubChem (CID 158152790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).