5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine

C20H26N2S2 — CID 70491130

IUPAC5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine
SMILESCCCCCc1cnc(-c2cc3sc(CCCCC)cc3s2)nc1
InChIInChI=1S/C20H26N2S2/c1-3-5-7-9-15-13-21-20(22-14-15)19-12-18-17(24-19)11-16(23-18)10-8-6-4-2/h11-14H,3-10H2,1-2H3
InChIKeyZAEPGGPHNOOGTR-UHFFFAOYSA-N
MW358.58 g/mol
LogP6.89
Rot. Bonds9

About 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine

5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine (PubChem CID 70491130) has the molecular formula C20H26N2S2 and a molecular weight of 358.58 g/mol. Its IUPAC name is 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine.

Molecular Properties

Compound Name5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine
PubChem CID70491130
Molecular FormulaC20H26N2S2
Molecular Weight358.58 g/mol
Exact Mass358.15
IUPAC Name5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine
SMILESCCCCCc1cnc(-c2cc3sc(CCCCC)cc3s2)nc1
InChIInChI=1S/C20H26N2S2/c1-3-5-7-9-15-13-21-20(22-14-15)19-12-18-17(24-19)11-16(23-18)10-8-6-4-2/h11-14H,3-10H2,1-2H3
InChIKeyZAEPGGPHNOOGTR-UHFFFAOYSA-N
XLogP6.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.58
LogP ≤ 56.89
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

2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
5-ethynyl-2-pentylthieno[3,2-b]thiophene
CID 141472920
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate
CID 70565692
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
5-ethenyl-2-hexylthieno[3,2-b]thiophene
CID 141281764

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine?
The IUPAC name of 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine (CID 70491130) is 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine.
What is the SMILES notation for 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine?
The canonical SMILES for 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine is CCCCCc1cnc(-c2cc3sc(CCCCC)cc3s2)nc1.
What is the InChIKey of 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine?
The InChIKey is ZAEPGGPHNOOGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S2/c1-3-5-7-9-15-13-21-20(22-14-15)19-12-18-17(24-19)11-16(23-18)10-8-6-4-2/h11-14H,3-10H2,1-2H3.
What are the key properties of 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine?
5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine has a molecular weight of 358.58 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine is sourced from PubChem (CID 70491130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).