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

C28H23F2N5O3S — CID 98202861

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

3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 98202861) has the molecular formula C28H23F2N5O3S and a molecular weight of 547.59 g/mol. Its IUPAC name is 3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 98202861
• Molecular Formula: C28H23F2N5O3S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.15
• IUPAC Name: 3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
• SMILES: O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3F)N2C1=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C28H23F2N5O3S/c29-18-11-9-17(10-12-18)15-31-24(36)14-13-23-27(38)35-26(33-23)19-5-1-3-7-21(19)34-28(35)39-16-25(37)32-22-8-4-2-6-20(22)30/h1-12,23H,13-16H2,(H,31,36)(H,32,37)/t23-/m0/s1
• InChIKey: ZYVKDKHHWQBOGF-QHCPKHFHSA-N
• XLogP: 4.39
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 98202861) is 3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for 3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for 3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3F)N2C1=O)NCc1ccc(F)cc1.

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

The InChIKey is ZYVKDKHHWQBOGF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23F2N5O3S/c29-18-11-9-17(10-12-18)15-31-24(36)14-13-23-27(38)35-26(33-23)19-5-1-3-7-21(19)34-28(35)39-16-25(37)32-22-8-4-2-6-20(22)30/h1-12,23H,13-16H2,(H,31,36)(H,32,37)/t23-/m0/s1.

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

3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 547.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 98202861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).