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

C28H27N5O5S2 — CID 98354961

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

3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 98354961) has the molecular formula C28H27N5O5S2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 98354961
• Molecular Formula: C28H27N5O5S2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.15
• IUPAC Name: 3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4cccs4)C(=O)N23)c1
• InChI: InChI=1S/C28H27N5O5S2/c1-37-17-9-11-23(38-2)22(14-17)30-25(35)16-40-28-32-20-8-4-3-7-19(20)26-31-21(27(36)33(26)28)10-12-24(34)29-15-18-6-5-13-39-18/h3-9,11,13-14,21H,10,12,15-16H2,1-2H3,(H,29,34)(H,30,35)/t21-/m0/s1
• InChIKey: IRJUOGGAGYGUMM-NRFANRHFSA-N
• XLogP: 4.19
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 98354961) is 3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

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

The canonical SMILES for 3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide is COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NCc4cccs4)C(=O)N23)c1.

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

The InChIKey is IRJUOGGAGYGUMM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27N5O5S2/c1-37-17-9-11-23(38-2)22(14-17)30-25(35)16-40-28-32-20-8-4-3-7-19(20)26-31-21(27(36)33(26)28)10-12-24(34)29-15-18-6-5-13-39-18/h3-9,11,13-14,21H,10,12,15-16H2,1-2H3,(H,29,34)(H,30,35)/t21-/m0/s1.

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

3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 577.69 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 98354961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).