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

C20H19N5O3S — CID 42104934

IUPACethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nnnn2Cc2ccco2)nc2ccccc2c1C
InChIInChI=1S/C20H19N5O3S/c1-3-27-19(26)18-13(2)15-8-4-5-9-16(15)21-17(18)12-29-20-22-23-24-25(20)11-14-7-6-10-28-14/h4-10H,3,11-12H2,1-2H3
InChIKeyAZCOKGIKIOASEK-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.64
Rot. Bonds7

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

ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate (PubChem CID 42104934) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
PubChem CID42104934
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Nameethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nnnn2Cc2ccco2)nc2ccccc2c1C
InChIInChI=1S/C20H19N5O3S/c1-3-27-19(26)18-13(2)15-8-4-5-9-16(15)21-17(18)12-29-20-22-23-24-25(20)11-14-7-6-10-28-14/h4-10H,3,11-12H2,1-2H3
InChIKeyAZCOKGIKIOASEK-UHFFFAOYSA-N
XLogP3.64
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 30153795
2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxy-3,5-dimethylpyridine
CID 56790276
N-benzyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140656
methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 31032427
butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47138505
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38367974
ethyl 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 42989715
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 2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8932617
ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8571128
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate (CID 42104934) is ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CSc2nnnn2Cc2ccco2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is AZCOKGIKIOASEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-3-27-19(26)18-13(2)15-8-4-5-9-16(15)21-17(18)12-29-20-22-23-24-25(20)11-14-7-6-10-28-14/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 42104934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).