5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione

C32H21F6N3O3S2 — CID 137258573

IUPAC5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccc(O)c(/C=N/c4c[nH]c(=O)[nH]c4=O)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C32H21F6N3O3S2/c1-15-20(11-24(45-15)17-6-4-3-5-7-17)26-27(31(35,36)32(37,38)30(26,33)34)21-12-25(46-16(21)2)18-8-9-23(42)19(10-18)13-39-22-14-40-29(44)41-28(22)43/h3-14,42H,1-2H3,(H2,40,41,43,44)/b39-13+
InChIKeyBRQXNQZDHDLTPT-BUADGAHVSA-N
MW673.66 g/mol
LogP8.42
Rot. Bonds6

About 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione

5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione (PubChem CID 137258573) has the molecular formula C32H21F6N3O3S2 and a molecular weight of 673.66 g/mol. Its IUPAC name is 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione
PubChem CID137258573
Molecular FormulaC32H21F6N3O3S2
Molecular Weight673.66 g/mol
Exact Mass673.09
IUPAC Name5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccc(O)c(/C=N/c4c[nH]c(=O)[nH]c4=O)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C32H21F6N3O3S2/c1-15-20(11-24(45-15)17-6-4-3-5-7-17)26-27(31(35,36)32(37,38)30(26,33)34)21-12-25(46-16(21)2)18-8-9-23(42)19(10-18)13-39-22-14-40-29(44)41-28(22)43/h3-14,42H,1-2H3,(H2,40,41,43,44)/b39-13+
InChIKeyBRQXNQZDHDLTPT-BUADGAHVSA-N
XLogP8.42
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.66
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione (CID 137258573) is 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione is Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccc(O)c(/C=N/c4c[nH]c(=O)[nH]c4=O)c3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione?
The InChIKey is BRQXNQZDHDLTPT-BUADGAHVSA-N. The full InChI is InChI=1S/C32H21F6N3O3S2/c1-15-20(11-24(45-15)17-6-4-3-5-7-17)26-27(31(35,36)32(37,38)30(26,33)34)21-12-25(46-16(21)2)18-8-9-23(42)19(10-18)13-39-22-14-40-29(44)41-28(22)43/h3-14,42H,1-2H3,(H2,40,41,43,44)/b39-13+.
What are the key properties of 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione?
5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione has a molecular weight of 673.66 g/mol, XLogP of 8.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-hydroxyphenyl]methylideneamino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 137258573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).