ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

C38H39ClN6O8S2 — CID 158923662

IUPACethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
SMILESCCOC(=O)Cl.CCOC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIInChI=1S/C19H19N3O4S.C16H15N3O2S.C3H5ClO2/c1-2-25-19(23)26-14-5-3-4-13(12-14)17-20-15-6-11-27-16(15)18(21-17)22-7-9-24-10-8-22;20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19;1-2-6-3(4)5/h3-6,11-12H,2,7-10H2,1H3;1-4,9-10,20H,5-8H2;2H2,1H3
InChIKeyJIDUMVAIYVXIKI-UHFFFAOYSA-N
MW807.35 g/mol
LogP8.01
Rot. Bonds7

About ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol (PubChem CID 158923662) has the molecular formula C38H39ClN6O8S2 and a molecular weight of 807.35 g/mol. Its IUPAC name is ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol.

Molecular Properties

Compound Nameethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
PubChem CID158923662
Molecular FormulaC38H39ClN6O8S2
Molecular Weight807.35 g/mol
Exact Mass806.20
IUPAC Nameethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
SMILESCCOC(=O)Cl.CCOC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIInChI=1S/C19H19N3O4S.C16H15N3O2S.C3H5ClO2/c1-2-25-19(23)26-14-5-3-4-13(12-14)17-20-15-6-11-27-16(15)18(21-17)22-7-9-24-10-8-22;20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19;1-2-6-3(4)5/h3-6,11-12H,2,7-10H2,1H3;1-4,9-10,20H,5-8H2;2H2,1H3
InChIKeyJIDUMVAIYVXIKI-UHFFFAOYSA-N
XLogP8.01
TPSA158.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.35
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate
CID 154618056
[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] decanoate
CID 154618039
4-[2-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 154618052
bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate
CID 163206677
1-(6-amino-3-pyridinyl)-2-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]ethanone
CID 157355095
N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide
CID 58441410
3-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenol
CID 89120666
3-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11496178
(1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one
CID 158853486
1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone
CID 123840079
1-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-ol;4-methylmorpholine
CID 69395746
3-[6-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11619051

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol?
The IUPAC name of ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol (CID 158923662) is ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol.
What is the SMILES notation for ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol?
The canonical SMILES for ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol is CCOC(=O)Cl.CCOC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1.
What is the InChIKey of ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol?
The InChIKey is JIDUMVAIYVXIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S.C16H15N3O2S.C3H5ClO2/c1-2-25-19(23)26-14-5-3-4-13(12-14)17-20-15-6-11-27-16(15)18(21-17)22-7-9-24-10-8-22;20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19;1-2-6-3(4)5/h3-6,11-12H,2,7-10H2,1H3;1-4,9-10,20H,5-8H2;2H2,1H3.
What are the key properties of ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol?
ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol has a molecular weight of 807.35 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol is sourced from PubChem (CID 158923662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).