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

C21H22N4O4S — CID 3296829

IUPAC2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(N)=O)C1
InChIInChI=1S/C21H22N4O4S/c1-11(2)24-8-7-14-15(9-24)30-19(17(14)18(22)27)23-16(26)10-25-20(28)12-5-3-4-6-13(12)21(25)29/h3-6,11H,7-10H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeyXPUHJJXHBDNVNV-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.85
Rot. Bonds5

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

2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3296829) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID3296829
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(N)=O)C1
InChIInChI=1S/C21H22N4O4S/c1-11(2)24-8-7-14-15(9-24)30-19(17(14)18(22)27)23-16(26)10-25-20(28)12-5-3-4-6-13(12)21(25)29/h3-6,11H,7-10H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeyXPUHJJXHBDNVNV-UHFFFAOYSA-N
XLogP1.85
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.85
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 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3296829) is 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(C)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(N)=O)C1.
What is the InChIKey of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is XPUHJJXHBDNVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-11(2)24-8-7-14-15(9-24)30-19(17(14)18(22)27)23-16(26)10-25-20(28)12-5-3-4-6-13(12)21(25)29/h3-6,11H,7-10H2,1-2H3,(H2,22,27)(H,23,26).
What are the key properties of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3296829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).