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

C37H36N6O5S2 — CID 163206677

IUPACbis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate
SMILESCCc1c(OC(=O)Oc2cccc(-c3nc(N4CCOCC4)c4sccc4n3)c2CC)cccc1-c1nc(N2CCOCC2)c2sccc2n1
InChIInChI=1S/C37H36N6O5S2/c1-3-23-25(33-38-27-11-21-49-31(27)35(40-33)42-13-17-45-18-14-42)7-5-9-29(23)47-37(44)48-30-10-6-8-26(24(30)4-2)34-39-28-12-22-50-32(28)36(41-34)43-15-19-46-20-16-43/h5-12,21-22H,3-4,13-20H2,1-2H3
InChIKeyCBLCMKNMLIERQG-UHFFFAOYSA-N
MW708.87 g/mol
LogP7.41
Rot. Bonds8

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

bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate (PubChem CID 163206677) has the molecular formula C37H36N6O5S2 and a molecular weight of 708.87 g/mol. Its IUPAC name is bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate.

Molecular Properties

Compound Namebis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate
PubChem CID163206677
Molecular FormulaC37H36N6O5S2
Molecular Weight708.87 g/mol
Exact Mass708.22
IUPAC Namebis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate
SMILESCCc1c(OC(=O)Oc2cccc(-c3nc(N4CCOCC4)c4sccc4n3)c2CC)cccc1-c1nc(N2CCOCC2)c2sccc2n1
InChIInChI=1S/C37H36N6O5S2/c1-3-23-25(33-38-27-11-21-49-31(27)35(40-33)42-13-17-45-18-14-42)7-5-9-29(23)47-37(44)48-30-10-6-8-26(24(30)4-2)34-39-28-12-22-50-32(28)36(41-34)43-15-19-46-20-16-43/h5-12,21-22H,3-4,13-20H2,1-2H3
InChIKeyCBLCMKNMLIERQG-UHFFFAOYSA-N
XLogP7.41
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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
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
4-[2-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 154618052
1-(6-amino-3-pyridinyl)-2-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]ethanone
CID 157355095
1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea
CID 141467364
N'-ethyl-N'-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)ethane-1,2-diamine
CID 154167582
[2-(2-ethyl-3-hydrazinylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfanylphenyl)methanol
CID 143572344
4-(1,4-oxazepan-4-yl)thieno[3,2-d]pyrimidin-2-amine
CID 112750461
ethyl 5-bromo-7-morpholin-4-ylthieno[3,2-b]pyridine-6-carboxylate
CID 169093505
4-[2-(2-methylbenzimidazol-1-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593144
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337584

Frequently Asked Questions

What is the IUPAC name of bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate?
The IUPAC name of bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate (CID 163206677) is bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate.
What is the SMILES notation for bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate?
The canonical SMILES for bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate is CCc1c(OC(=O)Oc2cccc(-c3nc(N4CCOCC4)c4sccc4n3)c2CC)cccc1-c1nc(N2CCOCC2)c2sccc2n1.
What is the InChIKey of bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate?
The InChIKey is CBLCMKNMLIERQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O5S2/c1-3-23-25(33-38-27-11-21-49-31(27)35(40-33)42-13-17-45-18-14-42)7-5-9-29(23)47-37(44)48-30-10-6-8-26(24(30)4-2)34-39-28-12-22-50-32(28)36(41-34)43-15-19-46-20-16-43/h5-12,21-22H,3-4,13-20H2,1-2H3.
What are the key properties of bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate?
bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate has a molecular weight of 708.87 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate is sourced from PubChem (CID 163206677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).