[2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate

C28H18N4O8S2 — CID 129061539

IUPAC[2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3nccc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)n3)n2)c1
InChIInChI=1S/C28H18N4O8S2/c33-13-39-15-1-3-29-18(9-15)19-10-16(40-14-34)11-20(31-19)28-30-4-2-17(32-28)25-23-24(38-8-7-37-23)27(42-25)26-22-21(12-41-26)35-5-6-36-22/h1-4,9-14H,5-8H2
InChIKeyCREJTAWKHMPWQM-UHFFFAOYSA-N
MW602.61 g/mol
LogP4.67
Rot. Bonds8

About [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate

[2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 129061539) has the molecular formula C28H18N4O8S2 and a molecular weight of 602.61 g/mol. Its IUPAC name is [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

Compound Name[2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate
PubChem CID129061539
Molecular FormulaC28H18N4O8S2
Molecular Weight602.61 g/mol
Exact Mass602.06
IUPAC Name[2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3nccc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)n3)n2)c1
InChIInChI=1S/C28H18N4O8S2/c33-13-39-15-1-3-29-18(9-15)19-10-16(40-14-34)11-20(31-19)28-30-4-2-17(32-28)25-23-24(38-8-7-37-23)27(42-25)26-22-21(12-41-26)35-5-6-36-22/h1-4,9-14H,5-8H2
InChIKeyCREJTAWKHMPWQM-UHFFFAOYSA-N
XLogP4.67
TPSA141.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate?
The IUPAC name of [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate (CID 129061539) is [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate.
What is the SMILES notation for [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate?
The canonical SMILES for [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate is O=COc1ccnc(-c2cc(OC=O)cc(-c3nccc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)n3)n2)c1.
What is the InChIKey of [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate?
The InChIKey is CREJTAWKHMPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O8S2/c33-13-39-15-1-3-29-18(9-15)19-10-16(40-14-34)11-20(31-19)28-30-4-2-17(32-28)25-23-24(38-8-7-37-23)27(42-25)26-22-21(12-41-26)35-5-6-36-22/h1-4,9-14H,5-8H2.
What are the key properties of [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate?
[2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 602.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 129061539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).