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

C27H25N5O4S2 — CID 156611109

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

3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 156611109) has the molecular formula C27H25N5O4S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 156611109
• Molecular Formula: C27H25N5O4S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.13
• IUPAC Name: 3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CCC(=O)NCc4cccs4)N23)c1
• InChI: InChI=1S/C27H25N5O4S2/c1-36-18-7-4-6-17(14-18)29-24(34)16-38-27-30-21-10-3-2-9-20(21)25-31-26(35)22(32(25)27)11-12-23(33)28-15-19-8-5-13-37-19/h2-10,13-14,22H,11-12,15-16H2,1H3,(H,28,33)(H,29,34)
• InChIKey: MMNQKBPWIAWITD-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 156611109) is 3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide.

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

The canonical SMILES for 3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide is COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CCC(=O)NCc4cccs4)N23)c1.

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

The InChIKey is MMNQKBPWIAWITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S2/c1-36-18-7-4-6-17(14-18)29-24(34)16-38-27-30-21-10-3-2-9-20(21)25-31-26(35)22(32(25)27)11-12-23(33)28-15-19-8-5-13-37-19/h2-10,13-14,22H,11-12,15-16H2,1H3,(H,28,33)(H,29,34).

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

3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 547.66 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 156611109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).