ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate

C23H27NO2S — CID 146270653

IUPACethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc([C@@H](SCCC(C)C)c2ccccc2)n2ccccc12
InChIInChI=1S/C23H27NO2S/c1-4-26-23(25)19-16-21(24-14-9-8-12-20(19)24)22(27-15-13-17(2)3)18-10-6-5-7-11-18/h5-12,14,16-17,22H,4,13,15H2,1-3H3/t22-/m0/s1
InChIKeyYCECZURVGPFZSV-QFIPXVFZSA-N
MW381.54 g/mol
LogP5.98
Rot. Bonds8

About ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate

ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate (PubChem CID 146270653) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
PubChem CID146270653
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Nameethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc([C@@H](SCCC(C)C)c2ccccc2)n2ccccc12
InChIInChI=1S/C23H27NO2S/c1-4-26-23(25)19-16-21(24-14-9-8-12-20(19)24)22(27-15-13-17(2)3)18-10-6-5-7-11-18/h5-12,14,16-17,22H,4,13,15H2,1-3H3/t22-/m0/s1
InChIKeyYCECZURVGPFZSV-QFIPXVFZSA-N
XLogP5.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(S)-ethylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
CID 146270718
3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid
CID 141317092
ethyl 3-[(S)-2-methylbutan-2-yloxy(phenyl)methyl]indolizine-1-carboxylate
CID 146270558
ethyl 3-[(S)-anilino-(4-methylphenyl)methyl]indolizine-1-carboxylate
CID 146270144
ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate
CID 146270137
ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate
CID 146270141
ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethyl 3-acetyl-4-oxoquinolizine-1-carboxylate
CID 621106
ethyl 3-(18O)benzoylindolizine-1-carboxylate
CID 154722794
ethyl 3-pyridin-2-ylindolizine-1-carboxylate
CID 154722576
ethyl 1-benzhydrylsulfanyl-3-benzoylthieno[3,4-b]indolizine-4-carboxylate
CID 11146028
ethyl 3-(3-methylbutoxy)pyrido[1,2-a]indole-10-carboxylate
CID 56645067

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate (CID 146270653) is ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate is CCOC(=O)c1cc([C@@H](SCCC(C)C)c2ccccc2)n2ccccc12.
What is the InChIKey of ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate?
The InChIKey is YCECZURVGPFZSV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27NO2S/c1-4-26-23(25)19-16-21(24-14-9-8-12-20(19)24)22(27-15-13-17(2)3)18-10-6-5-7-11-18/h5-12,14,16-17,22H,4,13,15H2,1-3H3/t22-/m0/s1.
What are the key properties of ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate?
ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate has a molecular weight of 381.54 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate is sourced from PubChem (CID 146270653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).