1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one

C26H31BrN2O2S2 — CID 136592721

IUPAC1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCCCCCCc1sc(CCCCCC)c(-c2[nH]c(O)c3c2C(=O)N=C3c2cccs2)c1Br
InChIInChI=1S/C26H31BrN2O2S2/c1-3-5-7-9-12-16-19(22(27)17(33-16)13-10-8-6-4-2)24-21-20(25(30)29-24)23(28-26(21)31)18-14-11-15-32-18/h11,14-15,29-30H,3-10,12-13H2,1-2H3
InChIKeyVBPFOMKULBFDGZ-UHFFFAOYSA-N
MW547.58 g/mol
LogP8.51
Rot. Bonds12

About 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one

1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one (PubChem CID 136592721) has the molecular formula C26H31BrN2O2S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one.

Molecular Properties

Compound Name1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one
PubChem CID136592721
Molecular FormulaC26H31BrN2O2S2
Molecular Weight547.58 g/mol
Exact Mass546.10
IUPAC Name1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCCCCCCc1sc(CCCCCC)c(-c2[nH]c(O)c3c2C(=O)N=C3c2cccs2)c1Br
InChIInChI=1S/C26H31BrN2O2S2/c1-3-5-7-9-12-16-19(22(27)17(33-16)13-10-8-6-4-2)24-21-20(25(30)29-24)23(28-26(21)31)18-14-11-15-32-18/h11,14-15,29-30H,3-10,12-13H2,1-2H3
InChIKeyVBPFOMKULBFDGZ-UHFFFAOYSA-N
XLogP8.51
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one?
The IUPAC name of 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one (CID 136592721) is 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one.
What is the SMILES notation for 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one?
The canonical SMILES for 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one is CCCCCCc1sc(CCCCCC)c(-c2[nH]c(O)c3c2C(=O)N=C3c2cccs2)c1Br.
What is the InChIKey of 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one?
The InChIKey is VBPFOMKULBFDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O2S2/c1-3-5-7-9-12-16-19(22(27)17(33-16)13-10-8-6-4-2)24-21-20(25(30)29-24)23(28-26(21)31)18-14-11-15-32-18/h11,14-15,29-30H,3-10,12-13H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one?
1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one has a molecular weight of 547.58 g/mol, XLogP of 8.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dihexylthiophen-3-yl)-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyrrol-6-one is sourced from PubChem (CID 136592721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).