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

C30H33N5O4S — CID 58441237

IUPAC(E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)N1CCN(CC#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C30H33N5O4S/c1-2-5-23(36)9-10-27(38)34-14-12-33(13-15-34)11-4-8-25-21-26-28(40-25)30(35-16-18-39-19-17-35)32-29(31-26)22-6-3-7-24(37)20-22/h2-3,5-7,20-21,37H,9-19H2,1H3/b5-2+
InChIKeyPSJDNWJPCZBQHT-GORDUTHDSA-N
MW559.69 g/mol
LogP3.32
Rot. Bonds7

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

(E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione (PubChem CID 58441237) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione
PubChem CID58441237
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name(E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)N1CCN(CC#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C30H33N5O4S/c1-2-5-23(36)9-10-27(38)34-14-12-33(13-15-34)11-4-8-25-21-26-28(40-25)30(35-16-18-39-19-17-35)32-29(31-26)22-6-3-7-24(37)20-22/h2-3,5-7,20-21,37H,9-19H2,1H3/b5-2+
InChIKeyPSJDNWJPCZBQHT-GORDUTHDSA-N
XLogP3.32
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione?
The IUPAC name of (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione (CID 58441237) is (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione.
What is the SMILES notation for (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione?
The canonical SMILES for (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)N1CCN(CC#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione?
The InChIKey is PSJDNWJPCZBQHT-GORDUTHDSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-2-5-23(36)9-10-27(38)34-14-12-33(13-15-34)11-4-8-25-21-26-28(40-25)30(35-16-18-39-19-17-35)32-29(31-26)22-6-3-7-24(37)20-22/h2-3,5-7,20-21,37H,9-19H2,1H3/b5-2+.
What are the key properties of (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione?
(E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione has a molecular weight of 559.69 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]hept-5-ene-1,4-dione is sourced from PubChem (CID 58441237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).