ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate

C24H21NO3S2 — CID 11532170

IUPACethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESC=CCSc1sc(C(=O)c2ccccc2)c2c(C(=O)OCC)c3cc(C)ccn3c12
InChIInChI=1S/C24H21NO3S2/c1-4-13-29-24-20-19(22(30-24)21(26)16-9-7-6-8-10-16)18(23(27)28-5-2)17-14-15(3)11-12-25(17)20/h4,6-12,14H,1,5,13H2,2-3H3
InChIKeyKCSDTAUVUMCPAH-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.15
Rot. Bonds7

About ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate

ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate (PubChem CID 11532170) has the molecular formula C24H21NO3S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
PubChem CID11532170
Molecular FormulaC24H21NO3S2
Molecular Weight435.57 g/mol
Exact Mass435.10
IUPAC Nameethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESC=CCSc1sc(C(=O)c2ccccc2)c2c(C(=O)OCC)c3cc(C)ccn3c12
InChIInChI=1S/C24H21NO3S2/c1-4-13-29-24-20-19(22(30-24)21(26)16-9-7-6-8-10-16)18(23(27)28-5-2)17-14-15(3)11-12-25(17)20/h4,6-12,14H,1,5,13H2,2-3H3
InChIKeyKCSDTAUVUMCPAH-UHFFFAOYSA-N
XLogP6.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.15
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 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
CID 11591788
ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10917890
ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate
CID 11146028
ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate
CID 11306961
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10973212
potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate
CID 23672190
ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11612342
diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
CID 14708955
ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide
CID 11657023
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate (CID 11532170) is ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate is C=CCSc1sc(C(=O)c2ccccc2)c2c(C(=O)OCC)c3cc(C)ccn3c12.
What is the InChIKey of ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is KCSDTAUVUMCPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S2/c1-4-13-29-24-20-19(22(30-24)21(26)16-9-7-6-8-10-16)18(23(27)28-5-2)17-14-15(3)11-12-25(17)20/h4,6-12,14H,1,5,13H2,2-3H3.
What are the key properties of ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 11532170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).