ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate

C24H19NO3S2 — CID 11539312

IUPACethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESCC#CCSc1sc(C(=O)c2ccccc2)c2c(C(=O)OCC)c3ccccn3c12
InChIInChI=1S/C24H19NO3S2/c1-3-5-15-29-24-20-19(22(30-24)21(26)16-11-7-6-8-12-16)18(23(27)28-4-2)17-13-9-10-14-25(17)20/h6-14H,4,15H2,1-2H3
InChIKeyPSFLXBSXMOUBNR-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.68
Rot. Bonds6

About ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate

ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate (PubChem CID 11539312) has the molecular formula C24H19NO3S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate
PubChem CID11539312
Molecular FormulaC24H19NO3S2
Molecular Weight433.55 g/mol
Exact Mass433.08
IUPAC Nameethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESCC#CCSc1sc(C(=O)c2ccccc2)c2c(C(=O)OCC)c3ccccn3c12
InChIInChI=1S/C24H19NO3S2/c1-3-5-15-29-24-20-19(22(30-24)21(26)16-11-7-6-8-12-16)18(23(27)28-4-2)17-13-9-10-14-25(17)20/h6-14H,4,15H2,1-2H3
InChIKeyPSFLXBSXMOUBNR-UHFFFAOYSA-N
XLogP5.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate (CID 11539312) is ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate is CC#CCSc1sc(C(=O)c2ccccc2)c2c(C(=O)OCC)c3ccccn3c12.
What is the InChIKey of ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is PSFLXBSXMOUBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S2/c1-3-5-15-29-24-20-19(22(30-24)21(26)16-11-7-6-8-12-16)18(23(27)28-4-2)17-13-9-10-14-25(17)20/h6-14H,4,15H2,1-2H3.
What are the key properties of ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-1-but-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 11539312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).