3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one

C28H29N3O3S — CID 142505761

IUPAC3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one
SMILESCC/C=C(\c1cccc(-c2csc3c(=O)cc(N4CCN(C)CC4)oc23)c1)c1c(N)cccc1O
InChIInChI=1S/C28H29N3O3S/c1-3-6-20(26-22(29)9-5-10-23(26)32)18-7-4-8-19(15-18)21-17-35-28-24(33)16-25(34-27(21)28)31-13-11-30(2)12-14-31/h4-10,15-17,32H,3,11-14,29H2,1-2H3/b20-6+
InChIKeyKRAOUIBFMHNCCI-CGOBSMCZSA-N
MW487.63 g/mol
LogP5.40
Rot. Bonds5

About 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one

3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one (PubChem CID 142505761) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one
PubChem CID142505761
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one
SMILESCC/C=C(\c1cccc(-c2csc3c(=O)cc(N4CCN(C)CC4)oc23)c1)c1c(N)cccc1O
InChIInChI=1S/C28H29N3O3S/c1-3-6-20(26-22(29)9-5-10-23(26)32)18-7-4-8-19(15-18)21-17-35-28-24(33)16-25(34-27(21)28)31-13-11-30(2)12-14-31/h4-10,15-17,32H,3,11-14,29H2,1-2H3/b20-6+
InChIKeyKRAOUIBFMHNCCI-CGOBSMCZSA-N
XLogP5.40
TPSA82.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-morpholin-4-yl-3-(3-propanoylphenyl)thieno[3,2-b]pyran-7-one
CID 142505751
ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
2-[(Z)-1-[7-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]but-1-enyl]benzamide
CID 142505732
tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate
CID 153397314
methanamine;2-[5-(4-methylpiperazin-1-yl)-7-oxothieno[3,2-b]pyran-3-carboximidoyl]benzaldehyde
CID 142505895
N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide
CID 146319976
2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide
CID 146320046
N-hydroxy-4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzamide
CID 118547301
2-[[6-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)indol-1-yl]methyl]prop-2-enal
CID 166764674
3-(4-but-2-ynoyl-1-methyl-2,3-dihydroquinoxalin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 146319968
3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 146320030
ethane;5-morpholin-4-yl-3-propan-2-ylthieno[3,2-b]pyran-7-one
CID 142505811

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one?
The IUPAC name of 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one (CID 142505761) is 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one.
What is the SMILES notation for 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one?
The canonical SMILES for 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one is CC/C=C(\c1cccc(-c2csc3c(=O)cc(N4CCN(C)CC4)oc23)c1)c1c(N)cccc1O.
What is the InChIKey of 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one?
The InChIKey is KRAOUIBFMHNCCI-CGOBSMCZSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-3-6-20(26-22(29)9-5-10-23(26)32)18-7-4-8-19(15-18)21-17-35-28-24(33)16-25(34-27(21)28)31-13-11-30(2)12-14-31/h4-10,15-17,32H,3,11-14,29H2,1-2H3/b20-6+.
What are the key properties of 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one?
3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one has a molecular weight of 487.63 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-1-(2-amino-6-hydroxyphenyl)but-1-enyl]phenyl]-5-(4-methylpiperazin-1-yl)thieno[3,2-b]pyran-7-one is sourced from PubChem (CID 142505761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).