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

C30H32N4O4S — CID 58441285

IUPAC(E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)N1CCC(C#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C30H32N4O4S/c1-2-4-23(35)8-10-27(37)33-13-11-21(12-14-33)7-9-25-20-26-28(39-25)30(34-15-17-38-18-16-34)32-29(31-26)22-5-3-6-24(36)19-22/h2-6,19-21,36H,8,10-18H2,1H3/b4-2+
InChIKeyUYHIFENHHACFMR-DUXPYHPUSA-N
MW544.68 g/mol
LogP4.42
Rot. Bonds6

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

(E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione (PubChem CID 58441285) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is (E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione
PubChem CID58441285
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name(E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione
SMILESC/C=C/C(=O)CCC(=O)N1CCC(C#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C30H32N4O4S/c1-2-4-23(35)8-10-27(37)33-13-11-21(12-14-33)7-9-25-20-26-28(39-25)30(34-15-17-38-18-16-34)32-29(31-26)22-5-3-6-24(36)19-22/h2-6,19-21,36H,8,10-18H2,1H3/b4-2+
InChIKeyUYHIFENHHACFMR-DUXPYHPUSA-N
XLogP4.42
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

CID 9901372
CID 9901372
CID 11539769
CID 11539769
CID 11669062
CID 11669062
CID 25023739
CID 25023739
CID 11576772
CID 11576772
CID 25023740
CID 25023740
CID 25023741
CID 25023741
CID 25023742
CID 25023742
CID 16757577
CID 16757577
CID 11495963
CID 11495963
CID 11518276
CID 11518276
CID 11526541
CID 11526541

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione?
The IUPAC name of (E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione (CID 58441285) is (E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione.
What is the SMILES notation for (E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione?
The canonical SMILES for (E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)N1CCC(C#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of (E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione?
The InChIKey is UYHIFENHHACFMR-DUXPYHPUSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-2-4-23(35)8-10-27(37)33-13-11-21(12-14-33)7-9-25-20-26-28(39-25)30(34-15-17-38-18-16-34)32-29(31-26)22-5-3-6-24(36)19-22/h2-6,19-21,36H,8,10-18H2,1H3/b4-2+.
What are the key properties of (E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione?
(E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione has a molecular weight of 544.68 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]hept-5-ene-1,4-dione is sourced from PubChem (CID 58441285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).