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

C21H20N4O5S — CID 3548898

IUPAC6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C(N)=O)C1
InChIInChI=1S/C21H20N4O5S/c1-11(26)24-8-7-14-15(10-24)31-21(18(14)19(22)29)23-20(30)12-3-2-4-13(9-12)25-16(27)5-6-17(25)28/h2-4,9H,5-8,10H2,1H3,(H2,22,29)(H,23,30)
InChIKeyVFZXOUAYPCZKAE-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.66
Rot. Bonds4

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

6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3548898) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID3548898
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C(N)=O)C1
InChIInChI=1S/C21H20N4O5S/c1-11(26)24-8-7-14-15(10-24)31-21(18(14)19(22)29)23-20(30)12-3-2-4-13(9-12)25-16(27)5-6-17(25)28/h2-4,9H,5-8,10H2,1H3,(H2,22,29)(H,23,30)
InChIKeyVFZXOUAYPCZKAE-UHFFFAOYSA-N
XLogP1.66
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3548898) is 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C(N)=O)C1.
What is the InChIKey of 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is VFZXOUAYPCZKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-11(26)24-8-7-14-15(10-24)31-21(18(14)19(22)29)23-20(30)12-3-2-4-13(9-12)25-16(27)5-6-17(25)28/h2-4,9H,5-8,10H2,1H3,(H2,22,29)(H,23,30).
What are the key properties of 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3548898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).