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

C34H35N3O4S — CID 142505772

IUPAC3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-piperazin-1-ylthieno[3,2-b]pyran-7-one
SMILESCC/C=C(\c1cc2c(c(-c3csc4c(=O)cc(N5CCNCC5)oc34)c1)OCCO2)c1ccccc1C(N)=C1CCC1
InChIInChI=1S/C34H35N3O4S/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(38)19-30(41-33(27)34)37-13-11-36-12-14-37/h3-4,6,9-10,17-20,36H,2,5,7-8,11-16,35H2,1H3/b23-6+
InChIKeyJWDZKSYCGDHVOY-TXNBCWFRSA-N
MW581.74 g/mol
LogP6.40
Rot. Bonds6

About 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-piperazin-1-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-piperazin-1-ylthieno[3,2-b]pyran-7-one (PubChem CID 142505772) has the molecular formula C34H35N3O4S and a molecular weight of 581.74 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-piperazin-1-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-piperazin-1-ylthieno[3,2-b]pyran-7-one
PubChem CID142505772
Molecular FormulaC34H35N3O4S
Molecular Weight581.74 g/mol
Exact Mass581.23
IUPAC Name3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-piperazin-1-ylthieno[3,2-b]pyran-7-one
SMILESCC/C=C(\c1cc2c(c(-c3csc4c(=O)cc(N5CCNCC5)oc34)c1)OCCO2)c1ccccc1C(N)=C1CCC1
InChIInChI=1S/C34H35N3O4S/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(38)19-30(41-33(27)34)37-13-11-36-12-14-37/h3-4,6,9-10,17-20,36H,2,5,7-8,11-16,35H2,1H3/b23-6+
InChIKeyJWDZKSYCGDHVOY-TXNBCWFRSA-N
XLogP6.40
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 56.40
H-Bond Donors ≤ 52
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-piperazin-1-ylthieno[3,2-b]pyran-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-piperazin-1-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-piperazin-1-ylthieno[3,2-b]pyran-7-one (CID 142505772) is 3-[7-[(E)-1-[2-[amino(cyclobutylidene)methyl]phenyl]but-1-enyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-5-piperazin-1-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-piperazin-1-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-piperazin-1-ylthieno[3,2-b]pyran-7-one is CC/C=C(\c1cc2c(c(-c3csc4c(=O)cc(N5CCNCC5)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-piperazin-1-ylthieno[3,2-b]pyran-7-one?
The InChIKey is JWDZKSYCGDHVOY-TXNBCWFRSA-N. The full InChI is InChI=1S/C34H35N3O4S/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(38)19-30(41-33(27)34)37-13-11-36-12-14-37/h3-4,6,9-10,17-20,36H,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-piperazin-1-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-piperazin-1-ylthieno[3,2-b]pyran-7-one has a molecular weight of 581.74 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 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-piperazin-1-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 142505772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).