[2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

C27H15N3O4S3 — CID 129061511

IUPAC[2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6sccc6s5)s4)ccn3)n2)c1
InChIInChI=1S/C27H15N3O4S3/c31-14-33-17-4-7-29-20(10-17)22-12-18(34-15-32)11-21(30-22)19-9-16(3-6-28-19)23-1-2-24(36-23)27-13-26-25(37-27)5-8-35-26/h1-15H
InChIKeyGVZGXGLWJHBGQH-UHFFFAOYSA-N
MW541.64 g/mol
LogP6.95
Rot. Bonds8

About [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

[2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 129061511) has the molecular formula C27H15N3O4S3 and a molecular weight of 541.64 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
PubChem CID129061511
Molecular FormulaC27H15N3O4S3
Molecular Weight541.64 g/mol
Exact Mass541.02
IUPAC Name[2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6sccc6s5)s4)ccn3)n2)c1
InChIInChI=1S/C27H15N3O4S3/c31-14-33-17-4-7-29-20(10-17)22-12-18(34-15-32)11-21(30-22)19-9-16(3-6-28-19)23-1-2-24(36-23)27-13-26-25(37-27)5-8-35-26/h1-15H
InChIKeyGVZGXGLWJHBGQH-UHFFFAOYSA-N
XLogP6.95
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The IUPAC name of [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 129061511) is [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The canonical SMILES for [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cc6sccc6s5)s4)ccn3)n2)c1.
What is the InChIKey of [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The InChIKey is GVZGXGLWJHBGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3O4S3/c31-14-33-17-4-7-29-20(10-17)22-12-18(34-15-32)11-21(30-22)19-9-16(3-6-28-19)23-1-2-24(36-23)27-13-26-25(37-27)5-8-35-26/h1-15H.
What are the key properties of [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
[2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 541.64 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 129061511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).