3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide

C26H22FN5O3S2 — CID 5193791

About 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide

3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 5193791) has the molecular formula C26H22FN5O3S2 and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 5193791
• Molecular Formula: C26H22FN5O3S2
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.11
• IUPAC Name: 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1cccs1
• InChI: InChI=1S/C26H22FN5O3S2/c27-16-7-9-17(10-8-16)29-23(34)15-37-26-31-20-6-2-1-5-19(20)24-30-21(25(35)32(24)26)11-12-22(33)28-14-18-4-3-13-36-18/h1-10,13,21H,11-12,14-15H2,(H,28,33)(H,29,34)
• InChIKey: BWHOWEDUSGEMLB-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 5193791) is 3-[5-[2-(4-fluoroanilino)-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-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1cccs1.

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

The InChIKey is BWHOWEDUSGEMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3S2/c27-16-7-9-17(10-8-16)29-23(34)15-37-26-31-20-6-2-1-5-19(20)24-30-21(25(35)32(24)26)11-12-22(33)28-14-18-4-3-13-36-18/h1-10,13,21H,11-12,14-15H2,(H,28,33)(H,29,34).

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

3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 535.63 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 5193791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).