5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine

C23H18F6N2O2S — CID 102337776

IUPAC5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine
SMILESCOc1ncc(C2=C(c3cc(-c4ccc(C)cc4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(OC)n1
InChIInChI=1S/C23H18F6N2O2S/c1-11-5-7-13(8-6-11)16-9-14(12(2)34-16)17-18(22(26,27)23(28,29)21(17,24)25)15-10-30-20(33-4)31-19(15)32-3/h5-10H,1-4H3
InChIKeyJEBHTEOIFBKYMG-UHFFFAOYSA-N
MW500.46 g/mol
LogP6.67
Rot. Bonds5

About 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine

5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine (PubChem CID 102337776) has the molecular formula C23H18F6N2O2S and a molecular weight of 500.46 g/mol. Its IUPAC name is 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine.

Molecular Properties

Compound Name5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine
PubChem CID102337776
Molecular FormulaC23H18F6N2O2S
Molecular Weight500.46 g/mol
Exact Mass500.10
IUPAC Name5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine
SMILESCOc1ncc(C2=C(c3cc(-c4ccc(C)cc4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(OC)n1
InChIInChI=1S/C23H18F6N2O2S/c1-11-5-7-13(8-6-11)16-9-14(12(2)34-16)17-18(22(26,27)23(28,29)21(17,24)25)15-10-30-20(33-4)31-19(15)32-3/h5-10H,1-4H3
InChIKeyJEBHTEOIFBKYMG-UHFFFAOYSA-N
XLogP6.67
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine?
The IUPAC name of 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine (CID 102337776) is 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine.
What is the SMILES notation for 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine?
The canonical SMILES for 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine is COc1ncc(C2=C(c3cc(-c4ccc(C)cc4)sc3C)C(F)(F)C(F)(F)C2(F)F)c(OC)n1.
What is the InChIKey of 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine?
The InChIKey is JEBHTEOIFBKYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O2S/c1-11-5-7-13(8-6-11)16-9-14(12(2)34-16)17-18(22(26,27)23(28,29)21(17,24)25)15-10-30-20(33-4)31-19(15)32-3/h5-10H,1-4H3.
What are the key properties of 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine?
5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine has a molecular weight of 500.46 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine is sourced from PubChem (CID 102337776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).