ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate

C27H20ClNO3S2 — CID 10973212

IUPACethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SCc3ccc(Cl)cc3)c2n2ccccc12
InChIInChI=1S/C27H20ClNO3S2/c1-2-32-26(31)21-20-10-6-7-15-29(20)23-22(21)25(24(30)18-8-4-3-5-9-18)34-27(23)33-16-17-11-13-19(28)14-12-17/h3-15H,2,16H2,1H3
InChIKeyVIQKRAVAKAZYMS-UHFFFAOYSA-N
MW506.05 g/mol
LogP7.51
Rot. Bonds7

About ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate

ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate (PubChem CID 10973212) has the molecular formula C27H20ClNO3S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
PubChem CID10973212
Molecular FormulaC27H20ClNO3S2
Molecular Weight506.05 g/mol
Exact Mass505.06
IUPAC Nameethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SCc3ccc(Cl)cc3)c2n2ccccc12
InChIInChI=1S/C27H20ClNO3S2/c1-2-32-26(31)21-20-10-6-7-15-29(20)23-22(21)25(24(30)18-8-4-3-5-9-18)34-27(23)33-16-17-11-13-19(28)14-12-17/h3-15H,2,16H2,1H3
InChIKeyVIQKRAVAKAZYMS-UHFFFAOYSA-N
XLogP7.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-benzoyl-1-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate
CID 11306961
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-(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-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
potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate
CID 23672190
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 2-(4-chlorophenyl)-3-formylindolizine-1-carboxylate
CID 3706589
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
ethyl 2-[2-benzoyl-5-benzylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 15535011

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate (CID 10973212) is ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate is CCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SCc3ccc(Cl)cc3)c2n2ccccc12.
What is the InChIKey of ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is VIQKRAVAKAZYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO3S2/c1-2-32-26(31)21-20-10-6-7-15-29(20)23-22(21)25(24(30)18-8-4-3-5-9-18)34-27(23)33-16-17-11-13-19(28)14-12-17/h3-15H,2,16H2,1H3.
What are the key properties of ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-benzoyl-1-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 506.05 g/mol, XLogP of 7.51, 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-[(4-chlorophenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 10973212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).