[5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone

C21H21N5O2S — CID 123705063

IUPAC[5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
SMILESCc1nnc2sc(C(=O)N3CC4CC3CN4C(=O)c3ccccc3)c(N)c2c1C
InChIInChI=1S/C21H21N5O2S/c1-11-12(2)23-24-19-16(11)17(22)18(29-19)21(28)26-10-14-8-15(26)9-25(14)20(27)13-6-4-3-5-7-13/h3-7,14-15H,8-10,22H2,1-2H3
InChIKeyVLNYEEZRCPEHLU-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.63
Rot. Bonds2

About [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone

[5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone (PubChem CID 123705063) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
PubChem CID123705063
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name[5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
SMILESCc1nnc2sc(C(=O)N3CC4CC3CN4C(=O)c3ccccc3)c(N)c2c1C
InChIInChI=1S/C21H21N5O2S/c1-11-12(2)23-24-19-16(11)17(22)18(29-19)21(28)26-10-14-8-15(26)9-25(14)20(27)13-6-4-3-5-7-13/h3-7,14-15H,8-10,22H2,1-2H3
InChIKeyVLNYEEZRCPEHLU-UHFFFAOYSA-N
XLogP2.63
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
The IUPAC name of [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone (CID 123705063) is [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone.
What is the SMILES notation for [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
The canonical SMILES for [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone is Cc1nnc2sc(C(=O)N3CC4CC3CN4C(=O)c3ccccc3)c(N)c2c1C.
What is the InChIKey of [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
The InChIKey is VLNYEEZRCPEHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-11-12(2)23-24-19-16(11)17(22)18(29-19)21(28)26-10-14-8-15(26)9-25(14)20(27)13-6-4-3-5-7-13/h3-7,14-15H,8-10,22H2,1-2H3.
What are the key properties of [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone?
[5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone has a molecular weight of 407.50 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone is sourced from PubChem (CID 123705063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).