methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde

C21H24N4O3S — CID 142505895

IUPACmethanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde
SMILESCN.[H]/N=C(\c1ccccc1C=O)c1csc2c(=O)cc(N3CCN(C)CC3)oc12
InChIInChI=1S/C20H19N3O3S.CH5N/c1-22-6-8-23(9-7-22)17-10-16(25)20-19(26-17)15(12-27-20)18(21)14-5-3-2-4-13(14)11-24;1-2/h2-5,10-12,21H,6-9H2,1H3;2H2,1H3/b21-18+;
InChIKeyYUGWABFOXBLBDW-GOSREXKOSA-N
MW412.52 g/mol
LogP2.41
Rot. Bonds4

About methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde

methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde (PubChem CID 142505895) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde.

Molecular Properties

Compound Namemethanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde
PubChem CID142505895
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Namemethanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde
SMILESCN.[H]/N=C(\c1ccccc1C=O)c1csc2c(=O)cc(N3CCN(C)CC3)oc12
InChIInChI=1S/C20H19N3O3S.CH5N/c1-22-6-8-23(9-7-22)17-10-16(25)20-19(26-17)15(12-27-20)18(21)14-5-3-2-4-13(14)11-24;1-2/h2-5,10-12,21H,6-9H2,1H3;2H2,1H3/b21-18+;
InChIKeyYUGWABFOXBLBDW-GOSREXKOSA-N
XLogP2.41
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde?
The IUPAC name of methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde (CID 142505895) is methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde.
What is the SMILES notation for methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde?
The canonical SMILES for methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde is CN.[H]/N=C(\c1ccccc1C=O)c1csc2c(=O)cc(N3CCN(C)CC3)oc12.
What is the InChIKey of methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde?
The InChIKey is YUGWABFOXBLBDW-GOSREXKOSA-N. The full InChI is InChI=1S/C20H19N3O3S.CH5N/c1-22-6-8-23(9-7-22)17-10-16(25)20-19(26-17)15(12-27-20)18(21)14-5-3-2-4-13(14)11-24;1-2/h2-5,10-12,21H,6-9H2,1H3;2H2,1H3/b21-18+;.
What are the key properties of methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde?
methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde has a molecular weight of 412.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde is sourced from PubChem (CID 142505895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).