2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide

C28H26N2O5S — CID 142505823

IUPAC2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide
SMILESCC/C=C(/c1ccccc1C(N)=O)c1cc(-c2csc3c(=O)cc(N(C)C)oc23)cc2c1OCCO2
InChIInChI=1S/C28H26N2O5S/c1-4-7-17(18-8-5-6-9-19(18)28(29)32)20-12-16(13-23-25(20)34-11-10-33-23)21-15-36-27-22(31)14-24(30(2)3)35-26(21)27/h5-9,12-15H,4,10-11H2,1-3H3,(H2,29,32)/b17-7-
InChIKeyNESZKPRTDDKIMG-IDUWFGFVSA-N
MW502.59 g/mol
LogP5.30
Rot. Bonds6

About 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide

2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide (PubChem CID 142505823) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide.

Molecular Properties

Compound Name2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide
PubChem CID142505823
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide
SMILESCC/C=C(/c1ccccc1C(N)=O)c1cc(-c2csc3c(=O)cc(N(C)C)oc23)cc2c1OCCO2
InChIInChI=1S/C28H26N2O5S/c1-4-7-17(18-8-5-6-9-19(18)28(29)32)20-12-16(13-23-25(20)34-11-10-33-23)21-15-36-27-22(31)14-24(30(2)3)35-26(21)27/h5-9,12-15H,4,10-11H2,1-3H3,(H2,29,32)/b17-7-
InChIKeyNESZKPRTDDKIMG-IDUWFGFVSA-N
XLogP5.30
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide?
The IUPAC name of 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide (CID 142505823) is 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide.
What is the SMILES notation for 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide?
The canonical SMILES for 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide is CC/C=C(/c1ccccc1C(N)=O)c1cc(-c2csc3c(=O)cc(N(C)C)oc23)cc2c1OCCO2.
What is the InChIKey of 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide?
The InChIKey is NESZKPRTDDKIMG-IDUWFGFVSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-4-7-17(18-8-5-6-9-19(18)28(29)32)20-12-16(13-23-25(20)34-11-10-33-23)21-15-36-27-22(31)14-24(30(2)3)35-26(21)27/h5-9,12-15H,4,10-11H2,1-3H3,(H2,29,32)/b17-7-.
What are the key properties of 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide?
2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide has a molecular weight of 502.59 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[7-[5-(dimethylamino)-7-oxothieno[3,2-b]pyran-3-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide is sourced from PubChem (CID 142505823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).