5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one

C28H18F2N2O2S2 — CID 137083241

IUPAC5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one
SMILESCCn1c(O)c2c(c1-c1ccc(-c3ccc(F)cc3)s1)C(=O)N=C2c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C28H18F2N2O2S2/c1-2-32-26(22-14-12-20(36-22)16-5-9-18(30)10-6-16)24-23(28(32)34)25(31-27(24)33)21-13-11-19(35-21)15-3-7-17(29)8-4-15/h3-14,34H,2H2,1H3
InChIKeyFJSVFVLWIKBEKX-UHFFFAOYSA-N
MW516.59 g/mol
LogP7.61
Rot. Bonds5

About 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one

5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one (PubChem CID 137083241) has the molecular formula C28H18F2N2O2S2 and a molecular weight of 516.59 g/mol. Its IUPAC name is 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one
PubChem CID137083241
Molecular FormulaC28H18F2N2O2S2
Molecular Weight516.59 g/mol
Exact Mass516.08
IUPAC Name5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one
SMILESCCn1c(O)c2c(c1-c1ccc(-c3ccc(F)cc3)s1)C(=O)N=C2c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C28H18F2N2O2S2/c1-2-32-26(22-14-12-20(36-22)16-5-9-18(30)10-6-16)24-23(28(32)34)25(31-27(24)33)21-13-11-19(35-21)15-3-7-17(29)8-4-15/h3-14,34H,2H2,1H3
InChIKeyFJSVFVLWIKBEKX-UHFFFAOYSA-N
XLogP7.61
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one (CID 137083241) is 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one is CCn1c(O)c2c(c1-c1ccc(-c3ccc(F)cc3)s1)C(=O)N=C2c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is FJSVFVLWIKBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N2O2S2/c1-2-32-26(22-14-12-20(36-22)16-5-9-18(30)10-6-16)24-23(28(32)34)25(31-27(24)33)21-13-11-19(35-21)15-3-7-17(29)8-4-15/h3-14,34H,2H2,1H3.
What are the key properties of 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one?
5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 516.59 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]-6-hydroxypyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 137083241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).