diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C17H25N3O7S2 — CID 43993390

IUPACdiethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)S(C)(=O)=O)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C17H25N3O7S2/c1-5-26-16(22)14-11-7-8-20(17(23)27-6-2)9-12(11)28-15(14)18-13(21)10-19(3)29(4,24)25/h5-10H2,1-4H3,(H,18,21)
InChIKeyBHSQKBLXNUTTSE-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.27
Rot. Bonds7

About diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 43993390) has the molecular formula C17H25N3O7S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID43993390
Molecular FormulaC17H25N3O7S2
Molecular Weight447.54 g/mol
Exact Mass447.11
IUPAC Namediethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)S(C)(=O)=O)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C17H25N3O7S2/c1-5-26-16(22)14-11-7-8-20(17(23)27-6-2)9-12(11)28-15(14)18-13(21)10-19(3)29(4,24)25/h5-10H2,1-4H3,(H,18,21)
InChIKeyBHSQKBLXNUTTSE-UHFFFAOYSA-N
XLogP1.27
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16949186
diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 56643137
diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
diethyl 2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993325
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
diethyl 2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3656834
3-O-ethyl 6-O-methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018064
ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41139472
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 43993390) is diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)CN(C)S(C)(=O)=O)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is BHSQKBLXNUTTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O7S2/c1-5-26-16(22)14-11-7-8-20(17(23)27-6-2)9-12(11)28-15(14)18-13(21)10-19(3)29(4,24)25/h5-10H2,1-4H3,(H,18,21).
What are the key properties of diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 447.54 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 43993390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).