ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C20H19N5O3S2 — CID 3189376

IUPACethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)n1
InChIInChI=1S/C20H19N5O3S2/c1-3-28-17(27)9-14-10-29-19(21-14)22-16(26)11-30-20-24-23-18-12(2)8-13-6-4-5-7-15(13)25(18)20/h4-8,10H,3,9,11H2,1-2H3,(H,21,22,26)
InChIKeyDPWDZWMJNXGPNE-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.48
Rot. Bonds7

About ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 3189376) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID3189376
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Nameethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)n1
InChIInChI=1S/C20H19N5O3S2/c1-3-28-17(27)9-14-10-29-19(21-14)22-16(26)11-30-20-24-23-18-12(2)8-13-6-4-5-7-15(13)25(18)20/h4-8,10H,3,9,11H2,1-2H3,(H,21,22,26)
InChIKeyDPWDZWMJNXGPNE-UHFFFAOYSA-N
XLogP3.48
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 8787099
N-(2-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374021
ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 17270069
ethyl 2-[2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19717575
ethyl 2-[2-[[2-(3,6,7-trimethylquinolin-2-yl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 1153272
ethyl 2-[2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 655853
ethyl 2-[2-[[2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19716798
ethyl 2-[2-[[2-(6-phenylpyridazin-3-yl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7672383
ethyl 2-[2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 21012670
ethyl 2-[2-[[2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19730264
ethyl 2-[2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19733297
ethyl 2-[2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2382096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 3189376) is ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)n1.
What is the InChIKey of ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is DPWDZWMJNXGPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-3-28-17(27)9-14-10-29-19(21-14)22-16(26)11-30-20-24-23-18-12(2)8-13-6-4-5-7-15(13)25(18)20/h4-8,10H,3,9,11H2,1-2H3,(H,21,22,26).
What are the key properties of ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 441.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3189376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).