1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione

C18H14Br2N2O2S2 — CID 90363231

IUPAC1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCN1C(=O)C2=C(c3ccc(Br)s3)N(CC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C18H14Br2N2O2S2/c1-3-21-15(9-5-7-11(19)25-9)13-14(17(21)23)16(22(4-2)18(13)24)10-6-8-12(20)26-10/h5-8H,3-4H2,1-2H3
InChIKeyJMKIOTBFQDKMJL-UHFFFAOYSA-N
MW514.26 g/mol
LogP5.18
Rot. Bonds4

About 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 90363231) has the molecular formula C18H14Br2N2O2S2 and a molecular weight of 514.26 g/mol. Its IUPAC name is 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID90363231
Molecular FormulaC18H14Br2N2O2S2
Molecular Weight514.26 g/mol
Exact Mass511.89
IUPAC Name1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCN1C(=O)C2=C(c3ccc(Br)s3)N(CC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C18H14Br2N2O2S2/c1-3-21-15(9-5-7-11(19)25-9)13-14(17(21)23)16(22(4-2)18(13)24)10-6-8-12(20)26-10/h5-8H,3-4H2,1-2H3
InChIKeyJMKIOTBFQDKMJL-UHFFFAOYSA-N
XLogP5.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.26
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 90363231) is 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione is CCN1C(=O)C2=C(c3ccc(Br)s3)N(CC)C(=O)C2=C1c1ccc(Br)s1.
What is the InChIKey of 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is JMKIOTBFQDKMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N2O2S2/c1-3-21-15(9-5-7-11(19)25-9)13-14(17(21)23)16(22(4-2)18(13)24)10-6-8-12(20)26-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 514.26 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 90363231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).