diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate

C16H14BrNO4S — CID 11361443

IUPACdiethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate
SMILESCCOC(=O)c1cc2c(s1)c(C(=O)OCC)c1cc(Br)ccn12
InChIInChI=1S/C16H14BrNO4S/c1-3-21-15(19)12-8-11-14(23-12)13(16(20)22-4-2)10-7-9(17)5-6-18(10)11/h5-8H,3-4H2,1-2H3
InChIKeySLAKOEIDLZNNFL-UHFFFAOYSA-N
MW396.26 g/mol
LogP4.27
Rot. Bonds4

About diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate

diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate (PubChem CID 11361443) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate
PubChem CID11361443
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Namediethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate
SMILESCCOC(=O)c1cc2c(s1)c(C(=O)OCC)c1cc(Br)ccn12
InChIInChI=1S/C16H14BrNO4S/c1-3-21-15(19)12-8-11-14(23-12)13(16(20)22-4-2)10-7-9(17)5-6-18(10)11/h5-8H,3-4H2,1-2H3
InChIKeySLAKOEIDLZNNFL-UHFFFAOYSA-N
XLogP4.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate?
The IUPAC name of diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate (CID 11361443) is diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate?
The canonical SMILES for diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate is CCOC(=O)c1cc2c(s1)c(C(=O)OCC)c1cc(Br)ccn12.
What is the InChIKey of diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate?
The InChIKey is SLAKOEIDLZNNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c1-3-21-15(19)12-8-11-14(23-12)13(16(20)22-4-2)10-7-9(17)5-6-18(10)11/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate?
diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate has a molecular weight of 396.26 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate is sourced from PubChem (CID 11361443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).