ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C21H27N3O3S2 — CID 27999828

IUPACethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccccn2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C21H27N3O3S2/c1-6-27-19(26)16-13-11-20(2,3)24-21(4,5)17(13)29-18(16)23-14(25)12-28-15-9-7-8-10-22-15/h7-10,24H,6,11-12H2,1-5H3,(H,23,25)
InChIKeyKCLKWKOTKHIJHL-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.21
Rot. Bonds6

About ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 27999828) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID27999828
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Nameethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccccn2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C21H27N3O3S2/c1-6-27-19(26)16-13-11-20(2,3)24-21(4,5)17(13)29-18(16)23-14(25)12-28-15-9-7-8-10-22-15/h7-10,24H,6,11-12H2,1-5H3,(H,23,25)
InChIKeyKCLKWKOTKHIJHL-UHFFFAOYSA-N
XLogP4.21
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5,5,7,7-tetramethyl-2-[[2-(2-methylphenoxy)acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952488
ethyl 5,5,7,7-tetramethyl-2-(3-phenoxypropanoylamino)-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4298798
ethyl 5,5,7,7-tetramethyl-2-[(2-thiophen-2-ylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41341232
ethyl 5,5,7,7-tetramethyl-2-[[2-(3-methylphenoxy)acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952490
ethyl 5,5,7,7-tetramethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 68908471
ethyl 2-[[2-(3-fluorobenzoyl)oxyacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 16619272
ethyl 2-[(3,4-diethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952470
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41028465
ethyl 2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4617667
ethyl 5-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6467819
methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6468834
ethyl 2-[[2-(2-carbamoyl-4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 42988042

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 27999828) is ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ccccn2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is KCLKWKOTKHIJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-6-27-19(26)16-13-11-20(2,3)24-21(4,5)17(13)29-18(16)23-14(25)12-28-15-9-7-8-10-22-15/h7-10,24H,6,11-12H2,1-5H3,(H,23,25).
What are the key properties of ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 433.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 27999828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).