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

C28H23NO3S2 — CID 10917890

IUPACethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SCc3ccccc3C)c2n2ccccc12
InChIInChI=1S/C28H23NO3S2/c1-3-32-27(31)22-21-15-9-10-16-29(21)24-23(22)26(25(30)19-12-5-4-6-13-19)34-28(24)33-17-20-14-8-7-11-18(20)2/h4-16H,3,17H2,1-2H3
InChIKeyPXZGWWVPKXQSGZ-UHFFFAOYSA-N
MW485.63 g/mol
LogP7.16
Rot. Bonds7

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

ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate (PubChem CID 10917890) has the molecular formula C28H23NO3S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
PubChem CID10917890
Molecular FormulaC28H23NO3S2
Molecular Weight485.63 g/mol
Exact Mass485.11
IUPAC Nameethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate
SMILESCCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SCc3ccccc3C)c2n2ccccc12
InChIInChI=1S/C28H23NO3S2/c1-3-32-27(31)22-21-15-9-10-16-29(21)24-23(22)26(25(30)19-12-5-4-6-13-19)34-28(24)33-17-20-14-8-7-11-18(20)2/h4-16H,3,17H2,1-2H3
InChIKeyPXZGWWVPKXQSGZ-UHFFFAOYSA-N
XLogP7.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 57.16
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-(naphthalen-2-ylmethylsulfanyl)thieno[3,4-b]indolizine-4-carboxylate
CID 11306961
ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate
CID 11146028
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-(4-bromobenzoyl)-1-but-2-ynylsulfanyl-6-methylthieno[3,4-b]indolizine-4-carboxylate
CID 11591788
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-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
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate
CID 23672190
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate (CID 10917890) is ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate is CCOC(=O)c1c2c(C(=O)c3ccccc3)sc(SCc3ccccc3C)c2n2ccccc12.
What is the InChIKey of ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate?
The InChIKey is PXZGWWVPKXQSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3S2/c1-3-32-27(31)22-21-15-9-10-16-29(21)24-23(22)26(25(30)19-12-5-4-6-13-19)34-28(24)33-17-20-14-8-7-11-18(20)2/h4-16H,3,17H2,1-2H3.
What are the key properties of ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate?
ethyl 3-benzoyl-1-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 7.16, 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-[(2-methylphenyl)methylsulfanyl]thieno[3,4-b]indolizine-4-carboxylate is sourced from PubChem (CID 10917890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).