ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate

C21H18FN5O2S — CID 30153795

IUPACethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nnnn2-c2cccc(F)c2)nc2ccccc2c1C
InChIInChI=1S/C21H18FN5O2S/c1-3-29-20(28)19-13(2)16-9-4-5-10-17(16)23-18(19)12-30-21-24-25-26-27(21)15-8-6-7-14(22)11-15/h4-11H,3,12H2,1-2H3
InChIKeyAZGHNQZLLIBPFR-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.13
Rot. Bonds6

About ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate

ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate (PubChem CID 30153795) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
PubChem CID30153795
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Nameethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nnnn2-c2cccc(F)c2)nc2ccccc2c1C
InChIInChI=1S/C21H18FN5O2S/c1-3-29-20(28)19-13(2)16-9-4-5-10-17(16)23-18(19)12-30-21-24-25-26-27(21)15-8-6-7-14(22)11-15/h4-11H,3,12H2,1-2H3
InChIKeyAZGHNQZLLIBPFR-UHFFFAOYSA-N
XLogP4.13
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42104934
1-(3-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)tetrazole
CID 7801928
ethyl 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42989715
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38367974
ethyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38079643
ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate
CID 42989765
ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8571128
1-(3-fluorophenyl)-5-[(2-phenoxyphenyl)methylsulfanyl]tetrazole
CID 18231138
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7563038
1-(2-chlorophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562916
ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
CID 9369280
methyl 4-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8601352

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate (CID 30153795) is ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CSc2nnnn2-c2cccc(F)c2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is AZGHNQZLLIBPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-3-29-20(28)19-13(2)16-9-4-5-10-17(16)23-18(19)12-30-21-24-25-26-27(21)15-8-6-7-14(22)11-15/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 30153795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).