2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide

C27H24N4O5S — CID 142505803

IUPAC2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide
SMILES[H]/N=C(\c1cc2c(c(-c3csc4c(=O)cc(N5CCNCC5)oc34)c1)OCCO2)c1ccccc1C(N)=O
InChIInChI=1S/C27H24N4O5S/c28-23(16-3-1-2-4-17(16)27(29)33)15-11-18(24-21(12-15)34-9-10-35-24)19-14-37-26-20(32)13-22(36-25(19)26)31-7-5-30-6-8-31/h1-4,11-14,28,30H,5-10H2,(H2,29,33)/b28-23+
InChIKeyPPMXSDNGOLNRQB-WEMUOSSPSA-N
MW516.58 g/mol
LogP3.22
Rot. Bonds5

About 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide

2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide (PubChem CID 142505803) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide.

Molecular Properties

Compound Name2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide
PubChem CID142505803
Molecular FormulaC27H24N4O5S
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide
SMILES[H]/N=C(\c1cc2c(c(-c3csc4c(=O)cc(N5CCNCC5)oc34)c1)OCCO2)c1ccccc1C(N)=O
InChIInChI=1S/C27H24N4O5S/c28-23(16-3-1-2-4-17(16)27(29)33)15-11-18(24-21(12-15)34-9-10-35-24)19-14-37-26-20(32)13-22(36-25(19)26)31-7-5-30-6-8-31/h1-4,11-14,28,30H,5-10H2,(H2,29,33)/b28-23+
InChIKeyPPMXSDNGOLNRQB-WEMUOSSPSA-N
XLogP3.22
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide?
The IUPAC name of 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide (CID 142505803) is 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide.
What is the SMILES notation for 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide?
The canonical SMILES for 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide is [H]/N=C(\c1cc2c(c(-c3csc4c(=O)cc(N5CCNCC5)oc34)c1)OCCO2)c1ccccc1C(N)=O.
What is the InChIKey of 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide?
The InChIKey is PPMXSDNGOLNRQB-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H24N4O5S/c28-23(16-3-1-2-4-17(16)27(29)33)15-11-18(24-21(12-15)34-9-10-35-24)19-14-37-26-20(32)13-22(36-25(19)26)31-7-5-30-6-8-31/h1-4,11-14,28,30H,5-10H2,(H2,29,33)/b28-23+.
What are the key properties of 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide?
2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide has a molecular weight of 516.58 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxine-7-carboximidoyl]benzamide is sourced from PubChem (CID 142505803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).