2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C25H23N3O4S — CID 4296521

IUPAC2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1
InChIInChI=1S/C25H23N3O4S/c1-13(2)28-10-9-16-20(12-28)33-24(21(16)22(26)29)27-23(30)18-11-17-15-6-4-3-5-14(15)7-8-19(17)32-25(18)31/h3-8,11,13H,9-10,12H2,1-2H3,(H2,26,29)(H,27,30)
InChIKeyJZVZAOSZVNLBLA-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.13
Rot. Bonds4

About 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4296521) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID4296521
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(C)N1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1
InChIInChI=1S/C25H23N3O4S/c1-13(2)28-10-9-16-20(12-28)33-24(21(16)22(26)29)27-23(30)18-11-17-15-6-4-3-5-14(15)7-8-19(17)32-25(18)31/h3-8,11,13H,9-10,12H2,1-2H3,(H2,26,29)(H,27,30)
InChIKeyJZVZAOSZVNLBLA-UHFFFAOYSA-N
XLogP4.13
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4296521) is 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(C)N1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1.
What is the InChIKey of 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is JZVZAOSZVNLBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-13(2)28-10-9-16-20(12-28)33-24(21(16)22(26)29)27-23(30)18-11-17-15-6-4-3-5-14(15)7-8-19(17)32-25(18)31/h3-8,11,13H,9-10,12H2,1-2H3,(H2,26,29)(H,27,30).
What are the key properties of 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4296521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).