ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate

C23H20BrNO3S — CID 14708980

IUPACethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2sc(C(=O)c3ccc(Br)cc3)c(C)c2n2cc(C)cc(C)c12
InChIInChI=1S/C23H20BrNO3S/c1-5-28-23(27)17-18-13(3)10-12(2)11-25(18)19-14(4)21(29-22(17)19)20(26)15-6-8-16(24)9-7-15/h6-11H,5H2,1-4H3
InChIKeyUKXANDFOICQHPG-UHFFFAOYSA-N
MW470.39 g/mol
LogP6.25
Rot. Bonds4

About ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate

ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate (PubChem CID 14708980) has the molecular formula C23H20BrNO3S and a molecular weight of 470.39 g/mol. Its IUPAC name is ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate
PubChem CID14708980
Molecular FormulaC23H20BrNO3S
Molecular Weight470.39 g/mol
Exact Mass469.03
IUPAC Nameethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2sc(C(=O)c3ccc(Br)cc3)c(C)c2n2cc(C)cc(C)c12
InChIInChI=1S/C23H20BrNO3S/c1-5-28-23(27)17-18-13(3)10-12(2)11-25(18)19-14(4)21(29-22(17)19)20(26)15-6-8-16(24)9-7-15/h6-11H,5H2,1-4H3
InChIKeyUKXANDFOICQHPG-UHFFFAOYSA-N
XLogP6.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-amino-2-(4-chlorobenzoyl)-5,7-dimethylthieno[2,3-b]indolizine-4-carboxylate
CID 10410242
ethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate
CID 44605667
ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate
CID 44606698
ethyl 5-(4-bromobenzoyl)-1,3-thiazole-4-carboxylate
CID 154708962
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
CID 11591788
ethyl 3-(4-bromobenzoyl)-7-[3-(4-bromobenzoyl)-1-ethoxycarbonylindolizin-7-yl]indolizine-1-carboxylate
CID 101053717
diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate
CID 101356316
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
CID 2324637
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
ethyl 3-benzoyl-8-bromo-6-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 10971097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate (CID 14708980) is ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate is CCOC(=O)c1c2sc(C(=O)c3ccc(Br)cc3)c(C)c2n2cc(C)cc(C)c12.
What is the InChIKey of ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate?
The InChIKey is UKXANDFOICQHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO3S/c1-5-28-23(27)17-18-13(3)10-12(2)11-25(18)19-14(4)21(29-22(17)19)20(26)15-6-8-16(24)9-7-15/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate?
ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate has a molecular weight of 470.39 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate is sourced from PubChem (CID 14708980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).