4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C25H24N2O2S3 — CID 163686813

IUPAC4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCc1ccc(C2=C3C(=O)N(C)C(c4ccc(-c5ccc(CC)s5)s4)=C3C(=O)N2C)s1
InChIInChI=1S/C25H24N2O2S3/c1-5-7-15-9-11-18(31-15)22-20-21(25(29)26(22)3)23(27(4)24(20)28)19-13-12-17(32-19)16-10-8-14(6-2)30-16/h8-13H,5-7H2,1-4H3
InChIKeyJPOOSHNBZVQFFM-UHFFFAOYSA-N
MW480.68 g/mol
LogP6.12
Rot. Bonds6

About 4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 163686813) has the molecular formula C25H24N2O2S3 and a molecular weight of 480.68 g/mol. Its IUPAC name is 4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID163686813
Molecular FormulaC25H24N2O2S3
Molecular Weight480.68 g/mol
Exact Mass480.10
IUPAC Name4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCc1ccc(C2=C3C(=O)N(C)C(c4ccc(-c5ccc(CC)s5)s4)=C3C(=O)N2C)s1
InChIInChI=1S/C25H24N2O2S3/c1-5-7-15-9-11-18(31-15)22-20-21(25(29)26(22)3)23(27(4)24(20)28)19-13-12-17(32-19)16-10-8-14(6-2)30-16/h8-13H,5-7H2,1-4H3
InChIKeyJPOOSHNBZVQFFM-UHFFFAOYSA-N
XLogP6.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 163686813) is 4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCc1ccc(C2=C3C(=O)N(C)C(c4ccc(-c5ccc(CC)s5)s4)=C3C(=O)N2C)s1.
What is the InChIKey of 4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is JPOOSHNBZVQFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S3/c1-5-7-15-9-11-18(31-15)22-20-21(25(29)26(22)3)23(27(4)24(20)28)19-13-12-17(32-19)16-10-8-14(6-2)30-16/h8-13H,5-7H2,1-4H3.
What are the key properties of 4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 480.68 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 163686813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).