[2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

C29H15N3O5S3 — CID 129061537

IUPAC[2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6oc7ccsc7c6s5)s4)ccn3)n2)c1
InChIInChI=1S/C29H15N3O5S3/c33-14-35-17-4-7-31-20(10-17)22-12-18(36-15-34)11-21(32-22)19-9-16(3-6-30-19)25-1-2-26(39-25)27-13-24-29(40-27)28-23(37-24)5-8-38-28/h1-15H
InChIKeyOSIKUSJXGCYAHO-UHFFFAOYSA-N
MW581.66 g/mol
LogP7.69
Rot. Bonds8

About [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

[2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 129061537) has the molecular formula C29H15N3O5S3 and a molecular weight of 581.66 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
PubChem CID129061537
Molecular FormulaC29H15N3O5S3
Molecular Weight581.66 g/mol
Exact Mass581.02
IUPAC Name[2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6oc7ccsc7c6s5)s4)ccn3)n2)c1
InChIInChI=1S/C29H15N3O5S3/c33-14-35-17-4-7-31-20(10-17)22-12-18(36-15-34)11-21(32-22)19-9-16(3-6-30-19)25-1-2-26(39-25)27-13-24-29(40-27)28-23(37-24)5-8-38-28/h1-15H
InChIKeyOSIKUSJXGCYAHO-UHFFFAOYSA-N
XLogP7.69
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 57.69
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-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The IUPAC name of [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 129061537) is [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6oc7ccsc7c6s5)s4)ccn3)n2)c1.
What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The InChIKey is OSIKUSJXGCYAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N3O5S3/c33-14-35-17-4-7-31-20(10-17)22-12-18(36-15-34)11-21(32-22)19-9-16(3-6-30-19)25-1-2-26(39-25)27-13-24-29(40-27)28-23(37-24)5-8-38-28/h1-15H.
What are the key properties of [2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
[2-[4-formyloxy-6-[4-[5-(7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 581.66 g/mol, XLogP of 7.69, 8 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-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 129061537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).