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

C23H17NO3S2 — CID 11517343

IUPACethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESC#CCSc1sc(C(=O)c2ccccc2)c2c(C(=O)OCC)c3ccccn3c12
InChIInChI=1S/C23H17NO3S2/c1-3-14-28-23-19-18(21(29-23)20(25)15-10-6-5-7-11-15)17(22(26)27-4-2)16-12-8-9-13-24(16)19/h1,5-13H,4,14H2,2H3
InChIKeyIBTONZFVGQVXIE-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.29
Rot. Bonds6

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

ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate (PubChem CID 11517343) has the molecular formula C23H17NO3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate
PubChem CID11517343
Molecular FormulaC23H17NO3S2
Molecular Weight419.53 g/mol
Exact Mass419.06
IUPAC Nameethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESC#CCSc1sc(C(=O)c2ccccc2)c2c(C(=O)OCC)c3ccccn3c12
InChIInChI=1S/C23H17NO3S2/c1-3-14-28-23-19-18(21(29-23)20(25)15-10-6-5-7-11-15)17(22(26)27-4-2)16-12-8-9-13-24(16)19/h1,5-13H,4,14H2,2H3
InChIKeyIBTONZFVGQVXIE-UHFFFAOYSA-N
XLogP5.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.29
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-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate (CID 11517343) is ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate is C#CCSc1sc(C(=O)c2ccccc2)c2c(C(=O)OCC)c3ccccn3c12.
What is the InChIKey of ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is IBTONZFVGQVXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3S2/c1-3-14-28-23-19-18(21(29-23)20(25)15-10-6-5-7-11-15)17(22(26)27-4-2)16-12-8-9-13-24(16)19/h1,5-13H,4,14H2,2H3.
What are the key properties of ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-benzoyl-1-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 5.29, 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-prop-2-ynylsulfanylthieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 11517343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).