6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C20H28N2O5S — CID 43993294

IUPAC6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CC3CCCCC3)c2C(=O)OC)C1
InChIInChI=1S/C20H28N2O5S/c1-3-27-20(25)22-10-9-14-15(12-22)28-18(17(14)19(24)26-2)21-16(23)11-13-7-5-4-6-8-13/h13H,3-12H2,1-2H3,(H,21,23)
InChIKeyANOJFXCAXBMAJM-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.96
Rot. Bonds5

About 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 43993294) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID43993294
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CC3CCCCC3)c2C(=O)OC)C1
InChIInChI=1S/C20H28N2O5S/c1-3-27-20(25)22-10-9-14-15(12-22)28-18(17(14)19(24)26-2)21-16(23)11-13-7-5-4-6-8-13/h13H,3-12H2,1-2H3,(H,21,23)
InChIKeyANOJFXCAXBMAJM-UHFFFAOYSA-N
XLogP3.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 56643137
6-O-ethyl 3-O-methyl 2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
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
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013
diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16949186
6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993370
6-O-ethyl 3-O-methyl 2-[(2-benzylsulfonylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16824338
6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3339735
6-O-ethyl 3-O-methyl 2-(3-phenoxypropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4188708
6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41044410

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 43993294) is 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CC3CCCCC3)c2C(=O)OC)C1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is ANOJFXCAXBMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-3-27-20(25)22-10-9-14-15(12-22)28-18(17(14)19(24)26-2)21-16(23)11-13-7-5-4-6-8-13/h13H,3-12H2,1-2H3,(H,21,23).
What are the key properties of 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 408.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 43993294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).