ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane

C23H39N5O2S — CID 168979842

IUPACethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane
SMILESC/C=C(/N=C\CC)NC(=O)Cn1nc(C(C)C)c2cc(NC)sc2c1=O.CC.CCC
InChIInChI=1S/C18H25N5O2S.C3H8.C2H6/c1-6-8-20-13(7-2)21-14(24)10-23-18(25)17-12(9-15(19-5)26-17)16(22-23)11(3)4;1-3-2;1-2/h7-9,11,19H,6,10H2,1-5H3,(H,21,24);3H2,1-2H3;1-2H3/b13-7-,20-8-;;
InChIKeyQMMOHYRBOTYGMF-LYOHUNTMSA-N
MW449.67 g/mol
LogP5.52
Rot. Bonds7

About ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane

ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane (PubChem CID 168979842) has the molecular formula C23H39N5O2S and a molecular weight of 449.67 g/mol. Its IUPAC name is ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane.

Molecular Properties

Compound Nameethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane
PubChem CID168979842
Molecular FormulaC23H39N5O2S
Molecular Weight449.67 g/mol
Exact Mass449.28
IUPAC Nameethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane
SMILESC/C=C(/N=C\CC)NC(=O)Cn1nc(C(C)C)c2cc(NC)sc2c1=O.CC.CCC
InChIInChI=1S/C18H25N5O2S.C3H8.C2H6/c1-6-8-20-13(7-2)21-14(24)10-23-18(25)17-12(9-15(19-5)26-17)16(22-23)11(3)4;1-3-2;1-2/h7-9,11,19H,6,10H2,1-5H3,(H,21,24);3H2,1-2H3;1-2H3/b13-7-,20-8-;;
InChIKeyQMMOHYRBOTYGMF-LYOHUNTMSA-N
XLogP5.52
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane?
The IUPAC name of ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane (CID 168979842) is ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane.
What is the SMILES notation for ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane?
The canonical SMILES for ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane is C/C=C(/N=C\CC)NC(=O)Cn1nc(C(C)C)c2cc(NC)sc2c1=O.CC.CCC.
What is the InChIKey of ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane?
The InChIKey is QMMOHYRBOTYGMF-LYOHUNTMSA-N. The full InChI is InChI=1S/C18H25N5O2S.C3H8.C2H6/c1-6-8-20-13(7-2)21-14(24)10-23-18(25)17-12(9-15(19-5)26-17)16(22-23)11(3)4;1-3-2;1-2/h7-9,11,19H,6,10H2,1-5H3,(H,21,24);3H2,1-2H3;1-2H3/b13-7-,20-8-;;.
What are the key properties of ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane?
ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane has a molecular weight of 449.67 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-(methylamino)-7-oxo-4-propan-2-ylthieno[2,3-d]pyridazin-6-yl]-N-[(E)-1-[(Z)-propylideneamino]prop-1-enyl]acetamide;propane is sourced from PubChem (CID 168979842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).