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

C19H14ClN3O2S — CID 71053442

IUPAC2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(CC2=COC=CC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C19H14ClN3O2S/c20-13-5-3-12(4-6-13)16-9-14-15(8-11-2-1-7-25-10-11)22-23-17(19(21)24)18(14)26-16/h1,3-7,9-10H,2,8H2,(H2,21,24)
InChIKeyBPXRHAOEKKPSDL-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.47
Rot. Bonds4

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

2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 71053442) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID71053442
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC Name2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(CC2=COC=CC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C19H14ClN3O2S/c20-13-5-3-12(4-6-13)16-9-14-15(8-11-2-1-7-25-10-11)22-23-17(19(21)24)18(14)26-16/h1,3-7,9-10H,2,8H2,(H2,21,24)
InChIKeyBPXRHAOEKKPSDL-UHFFFAOYSA-N
XLogP4.47
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (CID 71053442) is 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is NC(=O)c1nnc(CC2=COC=CC2)c2cc(-c3ccc(Cl)cc3)sc12.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is BPXRHAOEKKPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c20-13-5-3-12(4-6-13)16-9-14-15(8-11-2-1-7-25-10-11)22-23-17(19(21)24)18(14)26-16/h1,3-7,9-10H,2,8H2,(H2,21,24).
What are the key properties of 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 383.86 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 71053442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).