4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C28H18F4N2O2S4 — CID 121259441

IUPAC4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1ccc(C2=C3C(=O)N(C)C(c4ccc(-c5sc(/C=C/c6sc(C)c(F)c6F)c(F)c5F)s4)=C3C(=O)N2C)s1
InChIInChI=1S/C28H18F4N2O2S4/c1-11-5-6-15(37-11)24-18-19(28(36)33(24)3)25(34(4)27(18)35)16-9-10-17(39-16)26-23(32)22(31)14(40-26)8-7-13-21(30)20(29)12(2)38-13/h5-10H,1-4H3/b8-7+
InChIKeyWPZLANJOIFFKAB-BQYQJAHWSA-N
MW618.72 g/mol
LogP8.01
Rot. Bonds5

About 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 121259441) has the molecular formula C28H18F4N2O2S4 and a molecular weight of 618.72 g/mol. Its IUPAC name is 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID121259441
Molecular FormulaC28H18F4N2O2S4
Molecular Weight618.72 g/mol
Exact Mass618.02
IUPAC Name4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1ccc(C2=C3C(=O)N(C)C(c4ccc(-c5sc(/C=C/c6sc(C)c(F)c6F)c(F)c5F)s4)=C3C(=O)N2C)s1
InChIInChI=1S/C28H18F4N2O2S4/c1-11-5-6-15(37-11)24-18-19(28(36)33(24)3)25(34(4)27(18)35)16-9-10-17(39-16)26-23(32)22(31)14(40-26)8-7-13-21(30)20(29)12(2)38-13/h5-10H,1-4H3/b8-7+
InChIKeyWPZLANJOIFFKAB-BQYQJAHWSA-N
XLogP8.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 121259441) is 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is Cc1ccc(C2=C3C(=O)N(C)C(c4ccc(-c5sc(/C=C/c6sc(C)c(F)c6F)c(F)c5F)s4)=C3C(=O)N2C)s1.
What is the InChIKey of 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is WPZLANJOIFFKAB-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H18F4N2O2S4/c1-11-5-6-15(37-11)24-18-19(28(36)33(24)3)25(34(4)27(18)35)16-9-10-17(39-16)26-23(32)22(31)14(40-26)8-7-13-21(30)20(29)12(2)38-13/h5-10H,1-4H3/b8-7+.
What are the key properties of 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 618.72 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[(E)-2-(3,4-difluoro-5-methylthiophen-2-yl)ethenyl]-3,4-difluorothiophen-2-yl]thiophen-2-yl]-2,5-dimethyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 121259441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).