ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate

C20H21N3O4S2 — CID 19066100

IUPACethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc2ccccc2nc1Sc1nc(C)c(CC(=O)OCC)s1
InChIInChI=1S/C20H21N3O4S2/c1-4-26-17(24)10-15-19(23-14-9-7-6-8-13(14)22-15)29-20-21-12(3)16(28-20)11-18(25)27-5-2/h6-9H,4-5,10-11H2,1-3H3
InChIKeyCKTVCOYQIAGLBL-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.76
Rot. Bonds8

About ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate (PubChem CID 19066100) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate
PubChem CID19066100
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Nameethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc2ccccc2nc1Sc1nc(C)c(CC(=O)OCC)s1
InChIInChI=1S/C20H21N3O4S2/c1-4-26-17(24)10-15-19(23-14-9-7-6-8-13(14)22-15)29-20-21-12(3)16(28-20)11-18(25)27-5-2/h6-9H,4-5,10-11H2,1-3H3
InChIKeyCKTVCOYQIAGLBL-UHFFFAOYSA-N
XLogP3.76
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate with MolForge

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Related Compounds

2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid
CID 19066113
2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 66355067
ethyl 2-(2-benzothiophen-1-yl)acetate
CID 125467853
ethyl 2-[2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 3635146
ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
CID 134060289
ethyl 2-(3-methylquinoxalin-2-yl)oxyacetate
CID 86157030
2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62939638
2-[4-methyl-2-[(1S)-1-phenylpropyl]sulfanyl-1,3-thiazol-5-yl]acetamide
CID 94801455
2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 28600842
ethyl 2-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetate
CID 71580227
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
ethyl 2-(2-amino-5-ethyl-1,3-thiazol-4-yl)acetate
CID 817050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate (CID 19066100) is ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1nc2ccccc2nc1Sc1nc(C)c(CC(=O)OCC)s1.
What is the InChIKey of ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate?
The InChIKey is CKTVCOYQIAGLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-4-26-17(24)10-15-19(23-14-9-7-6-8-13(14)22-15)29-20-21-12(3)16(28-20)11-18(25)27-5-2/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate has a molecular weight of 431.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 19066100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).