(E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione

C31H28N4O4S — CID 67054538

IUPAC(E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)n1cc2ccc(-c3cc4nc(-c5cccc(O)c5)nc(N5CCOCC5)c4s3)cc2c1
InChIInChI=1S/C31H28N4O4S/c1-2-4-24(36)9-10-28(38)35-18-22-8-7-20(15-23(22)19-35)27-17-26-29(40-27)31(34-11-13-39-14-12-34)33-30(32-26)21-5-3-6-25(37)16-21/h2-8,15-19,37H,9-14H2,1H3/b4-2+
InChIKeyGLLQHNYSRQCLLX-DUXPYHPUSA-N
MW552.66 g/mol
LogP6.09
Rot. Bonds7

About (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione

(E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione (PubChem CID 67054538) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione
PubChem CID67054538
Molecular FormulaC31H28N4O4S
Molecular Weight552.66 g/mol
Exact Mass552.18
IUPAC Name(E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)n1cc2ccc(-c3cc4nc(-c5cccc(O)c5)nc(N5CCOCC5)c4s3)cc2c1
InChIInChI=1S/C31H28N4O4S/c1-2-4-24(36)9-10-28(38)35-18-22-8-7-20(15-23(22)19-35)27-17-26-29(40-27)31(34-11-13-39-14-12-34)33-30(32-26)21-5-3-6-25(37)16-21/h2-8,15-19,37H,9-14H2,1H3/b4-2+
InChIKeyGLLQHNYSRQCLLX-DUXPYHPUSA-N
XLogP6.09
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione 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 (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione?
The IUPAC name of (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione (CID 67054538) is (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione.
What is the SMILES notation for (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione?
The canonical SMILES for (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)n1cc2ccc(-c3cc4nc(-c5cccc(O)c5)nc(N5CCOCC5)c4s3)cc2c1.
What is the InChIKey of (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione?
The InChIKey is GLLQHNYSRQCLLX-DUXPYHPUSA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-2-4-24(36)9-10-28(38)35-18-22-8-7-20(15-23(22)19-35)27-17-26-29(40-27)31(34-11-13-39-14-12-34)33-30(32-26)21-5-3-6-25(37)16-21/h2-8,15-19,37H,9-14H2,1H3/b4-2+.
What are the key properties of (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione?
(E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione has a molecular weight of 552.66 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]isoindol-2-yl]hept-5-ene-1,4-dione is sourced from PubChem (CID 67054538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).