ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate

C33H25NO3S2 — CID 11146028

IUPACethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SC(c3ccccc3)c3ccccc3)c2n2ccccc12
InChIInChI=1S/C33H25NO3S2/c1-2-37-32(36)26-25-20-12-13-21-34(25)28-27(26)31(29(35)22-14-6-3-7-15-22)39-33(28)38-30(23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-21,30H,2H2,1H3
InChIKeySMANJKKPXVXHBB-UHFFFAOYSA-N
MW547.70 g/mol
LogP8.44
Rot. Bonds8

About ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate

ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate (PubChem CID 11146028) has the molecular formula C33H25NO3S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate
PubChem CID11146028
Molecular FormulaC33H25NO3S2
Molecular Weight547.70 g/mol
Exact Mass547.13
IUPAC Nameethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SC(c3ccccc3)c3ccccc3)c2n2ccccc12
InChIInChI=1S/C33H25NO3S2/c1-2-37-32(36)26-25-20-12-13-21-34(25)28-27(26)31(29(35)22-14-6-3-7-15-22)39-33(28)38-30(23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-21,30H,2H2,1H3
InChIKeySMANJKKPXVXHBB-UHFFFAOYSA-N
XLogP8.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11612342
ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11532170
ethyl 3-[(S)-ethylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
CID 146270718
ethyl 3-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
CID 11591788
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-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
CID 146270653
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate (CID 11146028) is ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate is CCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SC(c3ccccc3)c3ccccc3)c2n2ccccc12.
What is the InChIKey of ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is SMANJKKPXVXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO3S2/c1-2-37-32(36)26-25-20-12-13-21-34(25)28-27(26)31(29(35)22-14-6-3-7-15-22)39-33(28)38-30(23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-21,30H,2H2,1H3.
What are the key properties of ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate?
ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 11146028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).