2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole

C18H28BrNS — CID 150725270

IUPAC2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole
SMILESCCCCCCCCCCCCc1cc2sc(Br)cc2[nH]1
InChIInChI=1S/C18H28BrNS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-17-16(20-15)14-18(19)21-17/h13-14,20H,2-12H2,1H3
InChIKeyJQRUGUXMGQYOHQ-UHFFFAOYSA-N
MW370.40 g/mol
LogP7.46
Rot. Bonds11

About 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole

2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole (PubChem CID 150725270) has the molecular formula C18H28BrNS and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole.

Molecular Properties

Compound Name2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole
PubChem CID150725270
Molecular FormulaC18H28BrNS
Molecular Weight370.40 g/mol
Exact Mass369.11
IUPAC Name2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole
SMILESCCCCCCCCCCCCc1cc2sc(Br)cc2[nH]1
InChIInChI=1S/C18H28BrNS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-17-16(20-15)14-18(19)21-17/h13-14,20H,2-12H2,1H3
InChIKeyJQRUGUXMGQYOHQ-UHFFFAOYSA-N
XLogP7.46
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.40
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole?
The IUPAC name of 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole (CID 150725270) is 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole.
What is the SMILES notation for 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole?
The canonical SMILES for 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole is CCCCCCCCCCCCc1cc2sc(Br)cc2[nH]1.
What is the InChIKey of 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole?
The InChIKey is JQRUGUXMGQYOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-17-16(20-15)14-18(19)21-17/h13-14,20H,2-12H2,1H3.
What are the key properties of 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole?
2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole has a molecular weight of 370.40 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-dodecyl-4H-thieno[3,2-b]pyrrole is sourced from PubChem (CID 150725270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).