N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide

C28H24N2O4S — CID 3959050

IUPACN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide
SMILESCOc1cc(C)ccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1cccs1
InChIInChI=1S/C28H24N2O4S/c1-18-12-13-22(23(17-18)34-2)29(28(33)24-11-5-16-35-24)14-6-15-30-26(31)20-9-3-7-19-8-4-10-21(25(19)20)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3
InChIKeyKLTGZEDOABHZNI-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.55
Rot. Bonds7

About N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide (PubChem CID 3959050) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide
PubChem CID3959050
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide
SMILESCOc1cc(C)ccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1cccs1
InChIInChI=1S/C28H24N2O4S/c1-18-12-13-22(23(17-18)34-2)29(28(33)24-11-5-16-35-24)14-6-15-30-26(31)20-9-3-7-19-8-4-10-21(25(19)20)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3
InChIKeyKLTGZEDOABHZNI-UHFFFAOYSA-N
XLogP5.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide (CID 3959050) is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide is COc1cc(C)ccc1N(CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1cccs1.
What is the InChIKey of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide?
The InChIKey is KLTGZEDOABHZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-18-12-13-22(23(17-18)34-2)29(28(33)24-11-5-16-35-24)14-6-15-30-26(31)20-9-3-7-19-8-4-10-21(25(19)20)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3.
What are the key properties of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide?
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(2-methoxy-4-methylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 3959050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).