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

C23H28N2O5S2 — CID 41139472

IUPACdiethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(SCC)cc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C23H28N2O5S2/c1-4-29-22(27)20-17-11-12-25(23(28)30-5-2)14-18(17)32-21(20)24-19(26)13-15-7-9-16(10-8-15)31-6-3/h7-10H,4-6,11-14H2,1-3H3,(H,24,26)
InChIKeyNPMFWIFTWAYUMC-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.73
Rot. Bonds8

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

diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 41139472) has the molecular formula C23H28N2O5S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID41139472
Molecular FormulaC23H28N2O5S2
Molecular Weight476.62 g/mol
Exact Mass476.14
IUPAC Namediethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(SCC)cc2)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C23H28N2O5S2/c1-4-29-22(27)20-17-11-12-25(23(28)30-5-2)14-18(17)32-21(20)24-19(26)13-15-7-9-16(10-8-15)31-6-3/h7-10H,4-6,11-14H2,1-3H3,(H,24,26)
InChIKeyNPMFWIFTWAYUMC-UHFFFAOYSA-N
XLogP4.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41044410
diethyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028588
diethyl 2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993325
3-O-ethyl 6-O-methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018072
6-O-ethyl 3-O-methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811092
diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16949186
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
6-O-ethyl 3-O-methyl 2-[(3-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41028587
diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 56643137
ethyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41126339
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8718623
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 41139472) is diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)Cc2ccc(SCC)cc2)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is NPMFWIFTWAYUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S2/c1-4-29-22(27)20-17-11-12-25(23(28)30-5-2)14-18(17)32-21(20)24-19(26)13-15-7-9-16(10-8-15)31-6-3/h7-10H,4-6,11-14H2,1-3H3,(H,24,26).
What are the key properties of diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 476.62 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 41139472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).