2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide

C20H17N3O2S — CID 71053408

IUPAC2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCc1ccc(-c2cc3c(CC4=COC=CC4)nnc(C(N)=O)c3s2)cc1
InChIInChI=1S/C20H17N3O2S/c1-12-4-6-14(7-5-12)17-10-15-16(9-13-3-2-8-25-11-13)22-23-18(20(21)24)19(15)26-17/h2,4-8,10-11H,3,9H2,1H3,(H2,21,24)
InChIKeyIFRLUVGHJNJXJH-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.13
Rot. Bonds4

About 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide

2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 71053408) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID71053408
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCc1ccc(-c2cc3c(CC4=COC=CC4)nnc(C(N)=O)c3s2)cc1
InChIInChI=1S/C20H17N3O2S/c1-12-4-6-14(7-5-12)17-10-15-16(9-13-3-2-8-25-11-13)22-23-18(20(21)24)19(15)26-17/h2,4-8,10-11H,3,9H2,1H3,(H2,21,24)
InChIKeyIFRLUVGHJNJXJH-UHFFFAOYSA-N
XLogP4.13
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (CID 71053408) is 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is Cc1ccc(-c2cc3c(CC4=COC=CC4)nnc(C(N)=O)c3s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is IFRLUVGHJNJXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-12-4-6-14(7-5-12)17-10-15-16(9-13-3-2-8-25-11-13)22-23-18(20(21)24)19(15)26-17/h2,4-8,10-11H,3,9H2,1H3,(H2,21,24).
What are the key properties of 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 71053408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).