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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Related Compounds

Ethyl 7-acetyl-3-(2-thienylcarbonyl)-1-indolizinecarboxylate
CID 852119
Ethyl 3-amino-4-(4-bromophenyl)-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-5-carboxylate
CID 118051971
Methyl 10-acetyl-7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
CID 70686785
10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
CID 70686787
Ethyl 3-(5-thiophen-3-ylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 139234273
Diethyl 3-methylthieno[2,3-b]indolizine-2,9-dicarboxylate
CID 360953
Ethyl 3-(4-bromobenzoyl)-6,8-dimethylindolizine-1-carboxylate
CID 155813898
Ethyl 3-benzoyl-1-[(4-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 11306285
Diethyl 6-bromothieno[2,3-b]indolizine-2,4-dicarboxylate
CID 11361443
Ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11517343
Ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11539312
ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11576907

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).