ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate

C17H20N2O3S — CID 3189717

IUPACethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(C)cccc2cc1C
InChIInChI=1S/C17H20N2O3S/c1-4-22-15(21)9-18-14(20)10-23-17-12(3)8-13-7-5-6-11(2)16(13)19-17/h5-8H,4,9-10H2,1-3H3,(H,18,20)
InChIKeyXBDNFZKBSBODEM-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.62
Rot. Bonds6

About ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate

ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate (PubChem CID 3189717) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate
PubChem CID3189717
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc2c(C)cccc2cc1C
InChIInChI=1S/C17H20N2O3S/c1-4-22-15(21)9-18-14(20)10-23-17-12(3)8-13-7-5-6-11(2)16(13)19-17/h5-8H,4,9-10H2,1-3H3,(H,18,20)
InChIKeyXBDNFZKBSBODEM-UHFFFAOYSA-N
XLogP2.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-2-(3,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 3867369
ethyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]acetate
CID 3186993
ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate
CID 862895
2-(3-ethyl-8-methylquinolin-2-yl)sulfanylacetic acid
CID 855595
ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate
CID 647473
ethyl 4-[[2-(3-cyano-8-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1374548
2-(3-ethyl-8-methylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3207972
2-(3-ethyl-8-methylquinolin-2-yl)sulfanylacetate
CID 7383523
N-(2,6-dimethylphenyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1169549
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 3207649
N-(2-phenylethyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1176184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate (CID 3189717) is ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc2c(C)cccc2cc1C.
What is the InChIKey of ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate?
The InChIKey is XBDNFZKBSBODEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-22-15(21)9-18-14(20)10-23-17-12(3)8-13-7-5-6-11(2)16(13)19-17/h5-8H,4,9-10H2,1-3H3,(H,18,20).
What are the key properties of ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate?
ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate has a molecular weight of 332.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 3189717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).