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

C30H27N5O6S — CID 156611051

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (PubChem CID 156611051) has the molecular formula C30H27N5O6S and a molecular weight of 585.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• PubChem CID: 156611051
• Molecular Formula: C30H27N5O6S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• SMILES: COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CCC(=O)NCc4ccc5c(c4)OCO5)N23)c1
• InChI: InChI=1S/C30H27N5O6S/c1-39-20-6-4-5-19(14-20)32-27(37)16-42-30-33-22-8-3-2-7-21(22)28-34-29(38)23(35(28)30)10-12-26(36)31-15-18-9-11-24-25(13-18)41-17-40-24/h2-9,11,13-14,23H,10,12,15-17H2,1H3,(H,31,36)(H,32,37)
• InChIKey: IWTXPBPKRPDXDH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (CID 156611051) is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CCC(=O)NCc4ccc5c(c4)OCO5)N23)c1.

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

The InChIKey is IWTXPBPKRPDXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O6S/c1-39-20-6-4-5-19(14-20)32-27(37)16-42-30-33-22-8-3-2-7-21(22)28-34-29(38)23(35(28)30)10-12-26(36)31-15-18-9-11-24-25(13-18)41-17-40-24/h2-9,11,13-14,23H,10,12,15-17H2,1H3,(H,31,36)(H,32,37).

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide has a molecular weight of 585.64 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is sourced from PubChem (CID 156611051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).