ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H20N4O5S — CID 4135149

IUPACethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C#N)C1
InChIInChI=1S/C22H20N4O5S/c1-2-31-22(30)25-9-8-15-16(11-23)21(32-17(15)12-25)24-20(29)13-4-3-5-14(10-13)26-18(27)6-7-19(26)28/h3-5,10H,2,6-9,12H2,1H3,(H,24,29)
InChIKeyYYIXSVDQRWBPAD-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.04
Rot. Bonds4

About ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4135149) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4135149
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Nameethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C#N)C1
InChIInChI=1S/C22H20N4O5S/c1-2-31-22(30)25-9-8-15-16(11-23)21(32-17(15)12-25)24-20(29)13-4-3-5-14(10-13)26-18(27)6-7-19(26)28/h3-5,10H,2,6-9,12H2,1H3,(H,24,29)
InChIKeyYYIXSVDQRWBPAD-UHFFFAOYSA-N
XLogP3.04
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4135149) is ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is YYIXSVDQRWBPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-2-31-22(30)25-9-8-15-16(11-23)21(32-17(15)12-25)24-20(29)13-4-3-5-14(10-13)26-18(27)6-7-19(26)28/h3-5,10H,2,6-9,12H2,1H3,(H,24,29).
What are the key properties of ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4135149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).