ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate

C23H18BrNO3S2 — CID 11634727

IUPACethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESC=CCSc1sc(C(=O)c2ccc(Br)cc2)c2c(C(=O)OCC)c3ccccn3c12
InChIInChI=1S/C23H18BrNO3S2/c1-3-13-29-23-19-18(21(30-23)20(26)14-8-10-15(24)11-9-14)17(22(27)28-4-2)16-7-5-6-12-25(16)19/h3,5-12H,1,4,13H2,2H3
InChIKeyJUQQHLVTGMPZAK-UHFFFAOYSA-N
MW500.44 g/mol
LogP6.60
Rot. Bonds7

About ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate

ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate (PubChem CID 11634727) has the molecular formula C23H18BrNO3S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
PubChem CID11634727
Molecular FormulaC23H18BrNO3S2
Molecular Weight500.44 g/mol
Exact Mass498.99
IUPAC Nameethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESC=CCSc1sc(C(=O)c2ccc(Br)cc2)c2c(C(=O)OCC)c3ccccn3c12
InChIInChI=1S/C23H18BrNO3S2/c1-3-13-29-23-19-18(21(30-23)20(26)14-8-10-15(24)11-9-14)17(22(27)28-4-2)16-7-5-6-12-25(16)19/h3,5-12H,1,4,13H2,2H3
InChIKeyJUQQHLVTGMPZAK-UHFFFAOYSA-N
XLogP6.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate (CID 11634727) is ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate is C=CCSc1sc(C(=O)c2ccc(Br)cc2)c2c(C(=O)OCC)c3ccccn3c12.
What is the InChIKey of ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is JUQQHLVTGMPZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3S2/c1-3-13-29-23-19-18(21(30-23)20(26)14-8-10-15(24)11-9-14)17(22(27)28-4-2)16-7-5-6-12-25(16)19/h3,5-12H,1,4,13H2,2H3.
What are the key properties of ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 500.44 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromobenzoyl)-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 11634727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).