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

C22H21N3OS2 — CID 71053420

IUPACN,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCc1ccc(-c2cc3c(CC4=CSC=CC4)nnc(C(=O)N(C)C)c3s2)cc1
InChIInChI=1S/C22H21N3OS2/c1-14-6-8-16(9-7-14)19-12-17-18(11-15-5-4-10-27-13-15)23-24-20(21(17)28-19)22(26)25(2)3/h4,6-10,12-13H,5,11H2,1-3H3
InChIKeyXAHORZBZLCPMLA-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.45
Rot. Bonds4

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

N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 71053420) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID71053420
Molecular FormulaC22H21N3OS2
Molecular Weight407.56 g/mol
Exact Mass407.11
IUPAC NameN,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCc1ccc(-c2cc3c(CC4=CSC=CC4)nnc(C(=O)N(C)C)c3s2)cc1
InChIInChI=1S/C22H21N3OS2/c1-14-6-8-16(9-7-14)19-12-17-18(11-15-5-4-10-27-13-15)23-24-20(21(17)28-19)22(26)25(2)3/h4,6-10,12-13H,5,11H2,1-3H3
InChIKeyXAHORZBZLCPMLA-UHFFFAOYSA-N
XLogP5.45
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (CID 71053420) is N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is Cc1ccc(-c2cc3c(CC4=CSC=CC4)nnc(C(=O)N(C)C)c3s2)cc1.
What is the InChIKey of N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is XAHORZBZLCPMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-14-6-8-16(9-7-14)19-12-17-18(11-15-5-4-10-27-13-15)23-24-20(21(17)28-19)22(26)25(2)3/h4,6-10,12-13H,5,11H2,1-3H3.
What are the key properties of N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 71053420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).