N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

C30H27N5O5S — CID 4062086

About N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 4062086) has the molecular formula C30H27N5O5S and a molecular weight of 569.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• PubChem CID: 4062086
• Molecular Formula: C30H27N5O5S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• SMILES: CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)cc1
• InChI: InChI=1S/C30H27N5O5S/c1-2-18-7-10-20(11-8-18)32-27(37)16-41-30-34-22-6-4-3-5-21(22)28-33-23(29(38)35(28)30)14-26(36)31-15-19-9-12-24-25(13-19)40-17-39-24/h3-13,23H,2,14-17H2,1H3,(H,31,36)(H,32,37)
• InChIKey: OOSYPJLHGGIYCQ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 4062086) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The InChIKey is OOSYPJLHGGIYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O5S/c1-2-18-7-10-20(11-8-18)32-27(37)16-41-30-34-22-6-4-3-5-21(22)28-33-23(29(38)35(28)30)14-26(36)31-15-19-9-12-24-25(13-19)40-17-39-24/h3-13,23H,2,14-17H2,1H3,(H,31,36)(H,32,37).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 569.64 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 4062086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).