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

C31H23N3O6S2 — CID 129061528

IUPAC[2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESCC(C)=Cc1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)c2c1OCCO2
InChIInChI=1S/C31H23N3O6S2/c1-18(2)11-28-29-30(38-10-9-37-29)31(42-28)27-4-3-26(41-27)19-5-7-32-22(12-19)24-14-21(40-17-36)15-25(34-24)23-13-20(39-16-35)6-8-33-23/h3-8,11-17H,9-10H2,1-2H3
InChIKeyVKFAWSAZIBGIHC-UHFFFAOYSA-N
MW597.67 g/mol
LogP6.93
Rot. Bonds9

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

[2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 129061528) has the molecular formula C31H23N3O6S2 and a molecular weight of 597.67 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
PubChem CID129061528
Molecular FormulaC31H23N3O6S2
Molecular Weight597.67 g/mol
Exact Mass597.10
IUPAC Name[2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESCC(C)=Cc1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)c2c1OCCO2
InChIInChI=1S/C31H23N3O6S2/c1-18(2)11-28-29-30(38-10-9-37-29)31(42-28)27-4-3-26(41-27)19-5-7-32-22(12-19)24-14-21(40-17-36)15-25(34-24)23-13-20(39-16-35)6-8-33-23/h3-8,11-17H,9-10H2,1-2H3
InChIKeyVKFAWSAZIBGIHC-UHFFFAOYSA-N
XLogP6.93
TPSA109.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The IUPAC name of [2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 129061528) is [2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is CC(C)=Cc1sc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)c2c1OCCO2.
What is the InChIKey of [2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The InChIKey is VKFAWSAZIBGIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O6S2/c1-18(2)11-28-29-30(38-10-9-37-29)31(42-28)27-4-3-26(41-27)19-5-7-32-22(12-19)24-14-21(40-17-36)15-25(34-24)23-13-20(39-16-35)6-8-33-23/h3-8,11-17H,9-10H2,1-2H3.
What are the key properties of [2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
[2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 597.67 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 129061528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).