(E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide

C30H30N4O4S — CID 58441276

IUPAC(E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide
SMILESC/C=C/C(=O)CCC(=O)NCc1cccc(-c2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)c1
InChIInChI=1S/C30H30N4O4S/c1-2-5-23(35)10-11-27(37)31-19-20-6-3-7-21(16-20)26-18-25-28(39-26)30(34-12-14-38-15-13-34)33-29(32-25)22-8-4-9-24(36)17-22/h2-9,16-18,36H,10-15,19H2,1H3,(H,31,37)/b5-2+
InChIKeyIVBAZUGDLJUUIJ-GORDUTHDSA-N
MW542.66 g/mol
LogP5.11
Rot. Bonds9

About (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide

(E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide (PubChem CID 58441276) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide.

Molecular Properties

Compound Name(E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide
PubChem CID58441276
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name(E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide
SMILESC/C=C/C(=O)CCC(=O)NCc1cccc(-c2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)c1
InChIInChI=1S/C30H30N4O4S/c1-2-5-23(35)10-11-27(37)31-19-20-6-3-7-21(16-20)26-18-25-28(39-26)30(34-12-14-38-15-13-34)33-29(32-25)22-8-4-9-24(36)17-22/h2-9,16-18,36H,10-15,19H2,1H3,(H,31,37)/b5-2+
InChIKeyIVBAZUGDLJUUIJ-GORDUTHDSA-N
XLogP5.11
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 9901372
CID 9901372
CID 11539769
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CID 11669062
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CID 25023739
CID 25023739
CID 25023741
CID 25023741
CID 25023742
CID 25023742
CID 16757577
CID 16757577
CID 17564171
CID 17564171
CID 53236130
CID 53236130
CID 118717197
CID 118717197
CID 73055007
CID 73055007
CID 133053536
CID 133053536

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide?
The IUPAC name of (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide (CID 58441276) is (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide.
What is the SMILES notation for (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide?
The canonical SMILES for (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide is C/C=C/C(=O)CCC(=O)NCc1cccc(-c2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)c1.
What is the InChIKey of (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide?
The InChIKey is IVBAZUGDLJUUIJ-GORDUTHDSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-2-5-23(35)10-11-27(37)31-19-20-6-3-7-21(16-20)26-18-25-28(39-26)30(34-12-14-38-15-13-34)33-29(32-25)22-8-4-9-24(36)17-22/h2-9,16-18,36H,10-15,19H2,1H3,(H,31,37)/b5-2+.
What are the key properties of (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide?
(E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide has a molecular weight of 542.66 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-4-oxohept-5-enamide is sourced from PubChem (CID 58441276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).