ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate

C18H20N2O5S2 — CID 2937314

IUPACethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20N2O5S2/c1-2-25-16(21)11-19-18(22)15-10-13-6-3-4-7-14(13)12-20(15)27(23,24)17-8-5-9-26-17/h3-9,15H,2,10-12H2,1H3,(H,19,22)
InChIKeyXSYQUIVNJJABLP-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.54
Rot. Bonds6

About ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate

ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate (PubChem CID 2937314) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
PubChem CID2937314
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Nameethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H20N2O5S2/c1-2-25-16(21)11-19-18(22)15-10-13-6-3-4-7-14(13)12-20(15)27(23,24)17-8-5-9-26-17/h3-9,15H,2,10-12H2,1H3,(H,19,22)
InChIKeyXSYQUIVNJJABLP-UHFFFAOYSA-N
XLogP1.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate with MolForge

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Related Compounds

Ethyl 2-[[3-phenyl-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]acetate
CID 3243538
4-(dimethylsulfamoyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 24980274
2-(2-Thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 2938689
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 4845856
Azepan-1-yl-[2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647556
N-methyl-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 4013980
CID 6603385
CID 6603385
(3R)-2-[4-(benzamidomethyl)thiophen-2-yl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10576366
(3R)-N-hydroxy-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10925792
N-[3-methyl-1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 16286477
N1-(4-methylbenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561600
N1-(4-fluorobenzyl)-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 18561603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate (CID 2937314) is ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate is CCOC(=O)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate?
The InChIKey is XSYQUIVNJJABLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-2-25-16(21)11-19-18(22)15-10-13-6-3-4-7-14(13)12-20(15)27(23,24)17-8-5-9-26-17/h3-9,15H,2,10-12H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate?
ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate has a molecular weight of 408.50 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate is sourced from PubChem (CID 2937314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).