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

C22H21N3O6S — CID 3579665

IUPACmethyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C22H21N3O6S/c1-12(26)24-9-8-15-16(11-24)32-21(19(15)22(30)31-2)23-20(29)13-4-3-5-14(10-13)25-17(27)6-7-18(25)28/h3-5,10H,6-9,11H2,1-2H3,(H,23,29)
InChIKeyPKZLEKTZSSGYPB-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.35
Rot. Bonds4

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

methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3579665) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID3579665
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Namemethyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C22H21N3O6S/c1-12(26)24-9-8-15-16(11-24)32-21(19(15)22(30)31-2)23-20(29)13-4-3-5-14(10-13)25-17(27)6-7-18(25)28/h3-5,10H,6-9,11H2,1-2H3,(H,23,29)
InChIKeyPKZLEKTZSSGYPB-UHFFFAOYSA-N
XLogP2.35
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.35
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 methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3579665) is methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is PKZLEKTZSSGYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-12(26)24-9-8-15-16(11-24)32-21(19(15)22(30)31-2)23-20(29)13-4-3-5-14(10-13)25-17(27)6-7-18(25)28/h3-5,10H,6-9,11H2,1-2H3,(H,23,29).
What are the key properties of methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3579665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).