N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C38H28N4O3S — CID 4097769

About N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 4097769) has the molecular formula C38H28N4O3S and a molecular weight of 620.73 g/mol. Its IUPAC name is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 4097769
• Molecular Formula: C38H28N4O3S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.19
• IUPAC Name: N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2sc(C(=O)N(CCCN3C(=O)c4cccc5cccc(c45)C3=O)c3cccc4ccccc34)cc12
• InChI: InChI=1S/C38H28N4O3S/c1-24-31-23-33(46-38(31)42(39-24)27-15-3-2-4-16-27)37(45)40(32-20-9-12-25-11-5-6-17-28(25)32)21-10-22-41-35(43)29-18-7-13-26-14-8-19-30(34(26)29)36(41)44/h2-9,11-20,23H,10,21-22H2,1H3
• InChIKey: YHCVBXWVMPUUTJ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 4097769) is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)N(CCCN3C(=O)c4cccc5cccc(c45)C3=O)c3cccc4ccccc34)cc12.

What is the InChIKey of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is YHCVBXWVMPUUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4O3S/c1-24-31-23-33(46-38(31)42(39-24)27-15-3-2-4-16-27)37(45)40(32-20-9-12-25-11-5-6-17-28(25)32)21-10-22-41-35(43)29-18-7-13-26-14-8-19-30(34(26)29)36(41)44/h2-9,11-20,23H,10,21-22H2,1H3.

What are the key properties of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 620.73 g/mol, XLogP of 8.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-3-methyl-N-naphthalen-1-yl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 4097769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).