ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate

C26H23NO3S2 — CID 11612342

IUPACethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SC3C=CCCC3)c2n2ccccc12
InChIInChI=1S/C26H23NO3S2/c1-2-30-25(29)20-19-15-9-10-16-27(19)22-21(20)24(23(28)17-11-5-3-6-12-17)32-26(22)31-18-13-7-4-8-14-18/h3,5-7,9-13,15-16,18H,2,4,8,14H2,1H3
InChIKeyWWSQBFCAFKDUFT-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.76
Rot. Bonds6

About ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate

ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate (PubChem CID 11612342) has the molecular formula C26H23NO3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate
PubChem CID11612342
Molecular FormulaC26H23NO3S2
Molecular Weight461.61 g/mol
Exact Mass461.11
IUPAC Nameethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SC3C=CCCC3)c2n2ccccc12
InChIInChI=1S/C26H23NO3S2/c1-2-30-25(29)20-19-15-9-10-16-27(19)22-21(20)24(23(28)17-11-5-3-6-12-17)32-26(22)31-18-13-7-4-8-14-18/h3,5-7,9-13,15-16,18H,2,4,8,14H2,1H3
InChIKeyWWSQBFCAFKDUFT-UHFFFAOYSA-N
XLogP6.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate
CID 11146028
ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10917890
ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10973212
ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate
CID 11306961
ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11532170
cyclohexyl 3-benzoyl-2-phenylindolizine-1-carboxylate
CID 132941529
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
CID 11591788
ethyl 3-benzyl-2-phenylindolizine-1-carboxylate
CID 138982589
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate (CID 11612342) is ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate is CCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SC3C=CCCC3)c2n2ccccc12.
What is the InChIKey of ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is WWSQBFCAFKDUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S2/c1-2-30-25(29)20-19-15-9-10-16-27(19)22-21(20)24(23(28)17-11-5-3-6-12-17)32-26(22)31-18-13-7-4-8-14-18/h3,5-7,9-13,15-16,18H,2,4,8,14H2,1H3.
What are the key properties of ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 6.76, 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-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 11612342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).