3-dodecoxythieno[3,4-b]pyrazine

C18H28N2OS — CID 139758024

IUPAC3-dodecoxythieno[3,4-b]pyrazine
SMILESCCCCCCCCCCCCOc1cnc2cscc2n1
InChIInChI=1S/C18H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-21-18-13-19-16-14-22-15-17(16)20-18/h13-15H,2-12H2,1H3
InChIKeyNANROHYRDUKWOS-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.99
Rot. Bonds12

About 3-dodecoxythieno[3,4-b]pyrazine

3-dodecoxythieno[3,4-b]pyrazine (PubChem CID 139758024) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 3-dodecoxythieno[3,4-b]pyrazine.

Molecular Properties

Compound Name3-dodecoxythieno[3,4-b]pyrazine
PubChem CID139758024
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name3-dodecoxythieno[3,4-b]pyrazine
SMILESCCCCCCCCCCCCOc1cnc2cscc2n1
InChIInChI=1S/C18H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-21-18-13-19-16-14-22-15-17(16)20-18/h13-15H,2-12H2,1H3
InChIKeyNANROHYRDUKWOS-UHFFFAOYSA-N
XLogP5.99
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-didecoxythieno[3,4-b]pyrazine
CID 21200017
2-hexadecoxyquinoxaline
CID 175436911
2,3-bis(2-undecoxyethyl)thieno[3,4-b]pyrazine
CID 67519617
2-phenyl-3-tridecoxythieno[3,4-b]pyrazine
CID 21200077
3-decoxy-8-undecoxy-4,7-phenanthroline
CID 21267174
3-nonoxy-8-octoxy-4,7-phenanthroline
CID 21267382
3,4-dihexoxythiophene;ethene
CID 175595567
3-decoxy-4-methylthiophene
CID 86002875
3-pentoxy-1,2,5-thiadiazole
CID 67813454
N-[(6-hexoxypyrazin-2-yl)methyl]propan-2-amine
CID 66449819
(6-pentoxypyrazin-2-yl)methanol
CID 66465943
2-bromo-5-hexoxythieno[2,3-c]pyridine
CID 71149222

Frequently Asked Questions

What is the IUPAC name of 3-dodecoxythieno[3,4-b]pyrazine?
The IUPAC name of 3-dodecoxythieno[3,4-b]pyrazine (CID 139758024) is 3-dodecoxythieno[3,4-b]pyrazine.
What is the SMILES notation for 3-dodecoxythieno[3,4-b]pyrazine?
The canonical SMILES for 3-dodecoxythieno[3,4-b]pyrazine is CCCCCCCCCCCCOc1cnc2cscc2n1.
What is the InChIKey of 3-dodecoxythieno[3,4-b]pyrazine?
The InChIKey is NANROHYRDUKWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-21-18-13-19-16-14-22-15-17(16)20-18/h13-15H,2-12H2,1H3.
What are the key properties of 3-dodecoxythieno[3,4-b]pyrazine?
3-dodecoxythieno[3,4-b]pyrazine has a molecular weight of 320.50 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxythieno[3,4-b]pyrazine is sourced from PubChem (CID 139758024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).