3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

C34H34N2O5S — CID 142505828

IUPAC3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESCC/C=C(\c1cc2c(c(-c3csc4c(=O)cc(N5CCOCC5)oc34)c1)OCCO2)c1ccccc1C(N)=C1CCC1
InChIInChI=1S/C34H34N2O5S/c1-2-6-23(24-9-3-4-10-25(24)31(35)21-7-5-8-21)22-17-26(32-29(18-22)39-15-16-40-32)27-20-42-34-28(37)19-30(41-33(27)34)36-11-13-38-14-12-36/h3-4,6,9-10,17-20H,2,5,7-8,11-16,35H2,1H3/b23-6+
InChIKeyKKJBZTTVDLOUEA-TXNBCWFRSA-N
MW582.72 g/mol
LogP6.82
Rot. Bonds6

About 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 142505828) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
PubChem CID142505828
Molecular FormulaC34H34N2O5S
Molecular Weight582.72 g/mol
Exact Mass582.22
IUPAC Name3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESCC/C=C(\c1cc2c(c(-c3csc4c(=O)cc(N5CCOCC5)oc34)c1)OCCO2)c1ccccc1C(N)=C1CCC1
InChIInChI=1S/C34H34N2O5S/c1-2-6-23(24-9-3-4-10-25(24)31(35)21-7-5-8-21)22-17-26(32-29(18-22)39-15-16-40-32)27-20-42-34-28(37)19-30(41-33(27)34)36-11-13-38-14-12-36/h3-4,6,9-10,17-20H,2,5,7-8,11-16,35H2,1H3/b23-6+
InChIKeyKKJBZTTVDLOUEA-TXNBCWFRSA-N
XLogP6.82
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The IUPAC name of 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 142505828) is 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.
What is the SMILES notation for 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The canonical SMILES for 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is CC/C=C(\c1cc2c(c(-c3csc4c(=O)cc(N5CCOCC5)oc34)c1)OCCO2)c1ccccc1C(N)=C1CCC1.
What is the InChIKey of 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The InChIKey is KKJBZTTVDLOUEA-TXNBCWFRSA-N. The full InChI is InChI=1S/C34H34N2O5S/c1-2-6-23(24-9-3-4-10-25(24)31(35)21-7-5-8-21)22-17-26(32-29(18-22)39-15-16-40-32)27-20-42-34-28(37)19-30(41-33(27)34)36-11-13-38-14-12-36/h3-4,6,9-10,17-20H,2,5,7-8,11-16,35H2,1H3/b23-6+.
What are the key properties of 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 582.72 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 142505828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).