2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate

C31H34N2O2S3 — CID 141410637

IUPAC2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate
SMILESCCCCCCC(CCCC)COC(=O)c1cc2c(-c3cccs3)c3nccnc3c(-c3cccs3)c2s1
InChIInChI=1S/C31H34N2O2S3/c1-3-5-7-8-12-21(11-6-4-2)20-35-31(34)25-19-22-26(23-13-9-17-36-23)28-29(33-16-15-32-28)27(30(22)38-25)24-14-10-18-37-24/h9-10,13-19,21H,3-8,11-12,20H2,1-2H3
InChIKeyQTTHDMKLZQCUMR-UHFFFAOYSA-N
MW562.83 g/mol
LogP10.24
Rot. Bonds13

About 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate

2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate (PubChem CID 141410637) has the molecular formula C31H34N2O2S3 and a molecular weight of 562.83 g/mol. Its IUPAC name is 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate.

Molecular Properties

Compound Name2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate
PubChem CID141410637
Molecular FormulaC31H34N2O2S3
Molecular Weight562.83 g/mol
Exact Mass562.18
IUPAC Name2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate
SMILESCCCCCCC(CCCC)COC(=O)c1cc2c(-c3cccs3)c3nccnc3c(-c3cccs3)c2s1
InChIInChI=1S/C31H34N2O2S3/c1-3-5-7-8-12-21(11-6-4-2)20-35-31(34)25-19-22-26(23-13-9-17-36-23)28-29(33-16-15-32-28)27(30(22)38-25)24-14-10-18-37-24/h9-10,13-19,21H,3-8,11-12,20H2,1-2H3
InChIKeyQTTHDMKLZQCUMR-UHFFFAOYSA-N
XLogP10.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.83
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate?
The IUPAC name of 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate (CID 141410637) is 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate.
What is the SMILES notation for 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate?
The canonical SMILES for 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate is CCCCCCC(CCCC)COC(=O)c1cc2c(-c3cccs3)c3nccnc3c(-c3cccs3)c2s1.
What is the InChIKey of 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate?
The InChIKey is QTTHDMKLZQCUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2S3/c1-3-5-7-8-12-21(11-6-4-2)20-35-31(34)25-19-22-26(23-13-9-17-36-23)28-29(33-16-15-32-28)27(30(22)38-25)24-14-10-18-37-24/h9-10,13-19,21H,3-8,11-12,20H2,1-2H3.
What are the key properties of 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate?
2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate has a molecular weight of 562.83 g/mol, XLogP of 10.24, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 5,9-dithiophen-2-ylthieno[2,3-g]quinoxaline-7-carboxylate is sourced from PubChem (CID 141410637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).