ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate

C29H23NO3S2 — CID 11576907

IUPACethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SC/C=C/c3ccccc3)c2n2ccccc12
InChIInChI=1S/C29H23NO3S2/c1-2-33-28(32)23-22-17-9-10-18-30(22)25-24(23)27(26(31)21-15-7-4-8-16-21)35-29(25)34-19-11-14-20-12-5-3-6-13-20/h3-18H,2,19H2,1H3/b14-11+
InChIKeyUVRGJGFOFXXCNT-SDNWHVSQSA-N
MW497.64 g/mol
LogP7.37
Rot. Bonds8

About ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate

ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate (PubChem CID 11576907) has the molecular formula C29H23NO3S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate
PubChem CID11576907
Molecular FormulaC29H23NO3S2
Molecular Weight497.64 g/mol
Exact Mass497.11
IUPAC Nameethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SC/C=C/c3ccccc3)c2n2ccccc12
InChIInChI=1S/C29H23NO3S2/c1-2-33-28(32)23-22-17-9-10-18-30(22)25-24(23)27(26(31)21-15-7-4-8-16-21)35-29(25)34-19-11-14-20-12-5-3-6-13-20/h3-18H,2,19H2,1H3/b14-11+
InChIKeyUVRGJGFOFXXCNT-SDNWHVSQSA-N
XLogP7.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 7-acetyl-3-(2-thienylcarbonyl)-1-indolizinecarboxylate
CID 852119
Methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
CID 70682551
10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
CID 70684640
Dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
CID 70686786
Methyl 10-acetyl-7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
CID 70688867
10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
CID 70688868
10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
CID 70697180
Diethyl 2-methyl-3-oxo-2,3-dihydrothieno[2,3-b]indolizine-2,9-dicarboxylate
CID 360956
Ethyl 1-(2-thienylcarbonyl)pyrrolo(1,2-A)quinoline-3-carboxylate
CID 4129711
Ethyl 7-(2-pyridylmethylcarbamoyl)-3-(thiophene-2-carbonyl)indolizine-1-carboxylate
CID 71597089
Ethyl 3-(5-phenylthiophene-2-carbonyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 139234269
Ethyl 3-[5-(4-methylphenyl)thiophene-2-carbonyl]pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 139234272

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate (CID 11576907) is ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate is CCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SC/C=C/c3ccccc3)c2n2ccccc12.
What is the InChIKey of ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is UVRGJGFOFXXCNT-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H23NO3S2/c1-2-33-28(32)23-22-17-9-10-18-30(22)25-24(23)27(26(31)21-15-7-4-8-16-21)35-29(25)34-19-11-14-20-12-5-3-6-13-20/h3-18H,2,19H2,1H3/b14-11+.
What are the key properties of ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-1-[(E)-3-phenylprop-2-enyl]sulfanylthieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 11576907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).