1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione

C16H21Br2NO2S — CID 58401218

IUPAC1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCC(C)CCCC(C)CCN1C(=O)c2c(Br)sc(Br)c2C1=O
InChIInChI=1S/C16H21Br2NO2S/c1-9(2)5-4-6-10(3)7-8-19-15(20)11-12(16(19)21)14(18)22-13(11)17/h9-10H,4-8H2,1-3H3
InChIKeyCQAAQHZSZYVFKC-UHFFFAOYSA-N
MW451.22 g/mol
LogP5.72
Rot. Bonds7

About 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione

1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione (PubChem CID 58401218) has the molecular formula C16H21Br2NO2S and a molecular weight of 451.22 g/mol. Its IUPAC name is 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione
PubChem CID58401218
Molecular FormulaC16H21Br2NO2S
Molecular Weight451.22 g/mol
Exact Mass448.97
IUPAC Name1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione
SMILESCC(C)CCCC(C)CCN1C(=O)c2c(Br)sc(Br)c2C1=O
InChIInChI=1S/C16H21Br2NO2S/c1-9(2)5-4-6-10(3)7-8-19-15(20)11-12(16(19)21)14(18)22-13(11)17/h9-10H,4-8H2,1-3H3
InChIKeyCQAAQHZSZYVFKC-UHFFFAOYSA-N
XLogP5.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.22
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione (CID 58401218) is 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione is CC(C)CCCC(C)CCN1C(=O)c2c(Br)sc(Br)c2C1=O.
What is the InChIKey of 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is CQAAQHZSZYVFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO2S/c1-9(2)5-4-6-10(3)7-8-19-15(20)11-12(16(19)21)14(18)22-13(11)17/h9-10H,4-8H2,1-3H3.
What are the key properties of 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione?
1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 451.22 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(3,7-dimethyloctyl)thieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 58401218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).