ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate

C31H23NO3S2 — CID 11306961

IUPACethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SCc3ccc4ccccc4c3)c2n2ccccc12
InChIInChI=1S/C31H23NO3S2/c1-2-35-30(34)25-24-14-8-9-17-32(24)27-26(25)29(28(33)22-11-4-3-5-12-22)37-31(27)36-19-20-15-16-21-10-6-7-13-23(21)18-20/h3-18H,2,19H2,1H3
InChIKeyVDHHNTHAFDAKPD-UHFFFAOYSA-N
MW521.66 g/mol
LogP8.01
Rot. Bonds7

About ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate

ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate (PubChem CID 11306961) has the molecular formula C31H23NO3S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate
PubChem CID11306961
Molecular FormulaC31H23NO3S2
Molecular Weight521.66 g/mol
Exact Mass521.11
IUPAC Nameethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SCc3ccc4ccccc4c3)c2n2ccccc12
InChIInChI=1S/C31H23NO3S2/c1-2-35-30(34)25-24-14-8-9-17-32(24)27-26(25)29(28(33)22-11-4-3-5-12-22)37-31(27)36-19-20-15-16-21-10-6-7-13-23(21)18-20/h3-18H,2,19H2,1H3
InChIKeyVDHHNTHAFDAKPD-UHFFFAOYSA-N
XLogP8.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
CID 10973212
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-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11532170
ethyl 3-benzoyl-1-cyclohex-2-en-1-ylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11612342
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
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-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
CID 11591788
ethyl 1-benzoyl-2-(4-methoxyphenyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596232
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
ethyl 1-benzoyl-7-methyl-2-phenylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596236

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate (CID 11306961) is ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate is CCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SCc3ccc4ccccc4c3)c2n2ccccc12.
What is the InChIKey of ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is VDHHNTHAFDAKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO3S2/c1-2-35-30(34)25-24-14-8-9-17-32(24)27-26(25)29(28(33)22-11-4-3-5-12-22)37-31(27)36-19-20-15-16-21-10-6-7-13-23(21)18-20/h3-18H,2,19H2,1H3.
What are the key properties of ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 11306961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).