2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide

C26H31N7O4S — CID 135142497

About 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide

2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide (PubChem CID 135142497) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide
• PubChem CID: 135142497
• Molecular Formula: C26H31N7O4S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide
• SMILES: CCNCCNC(=O)c1ccc2[nH]c(C(=O)NCCn3c(N)c4cc(OC)c(OC)cc4nc3=S)cc2c1
• InChI: InChI=1S/C26H31N7O4S/c1-4-28-7-8-29-24(34)15-5-6-18-16(11-15)12-20(31-18)25(35)30-9-10-33-23(27)17-13-21(36-2)22(37-3)14-19(17)32-26(33)38/h5-6,11-14,28,31H,4,7-10,27H2,1-3H3,(H,29,34)(H,30,35)
• InChIKey: FPMNZBGITWISHA-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 148.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide?

The IUPAC name of 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide (CID 135142497) is 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide?

The canonical SMILES for 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide is CCNCCNC(=O)c1ccc2[nH]c(C(=O)NCCn3c(N)c4cc(OC)c(OC)cc4nc3=S)cc2c1.

What is the InChIKey of 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide?

The InChIKey is FPMNZBGITWISHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-4-28-7-8-29-24(34)15-5-6-18-16(11-15)12-20(31-18)25(35)30-9-10-33-23(27)17-13-21(36-2)22(37-3)14-19(17)32-26(33)38/h5-6,11-14,28,31H,4,7-10,27H2,1-3H3,(H,29,34)(H,30,35).

What are the key properties of 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide?

2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide has a molecular weight of 537.65 g/mol, XLogP of 2.62, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-N-[2-(ethylamino)ethyl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 135142497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).