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

C18H27N3O5S — CID 56643137

IUPACdiethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CNC(C)C)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C18H27N3O5S/c1-5-25-17(23)15-12-7-8-21(18(24)26-6-2)10-13(12)27-16(15)20-14(22)9-19-11(3)4/h11,19H,5-10H2,1-4H3,(H,20,22)
InChIKeyNHWUIROTAGWKPA-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.38
Rot. Bonds7

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

diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 56643137) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID56643137
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Namediethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CNC(C)C)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C18H27N3O5S/c1-5-25-17(23)15-12-7-8-21(18(24)26-6-2)10-13(12)27-16(15)20-14(22)9-19-11(3)4/h11,19H,5-10H2,1-4H3,(H,20,22)
InChIKeyNHWUIROTAGWKPA-UHFFFAOYSA-N
XLogP2.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16949186
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-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993390
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280
ethyl 2-[[2-(butan-2-ylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792197
6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71300036
diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41139472
diethyl 2-[(3,4-diethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993334
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
diethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5188509

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 56643137) is diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)CNC(C)C)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is NHWUIROTAGWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-5-25-17(23)15-12-7-8-21(18(24)26-6-2)10-13(12)27-16(15)20-14(22)9-19-11(3)4/h11,19H,5-10H2,1-4H3,(H,20,22).
What are the key properties of diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 397.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 56643137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).