3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C28H27N5O5S — CID 98355155

About 3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 98355155) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• PubChem CID: 98355155
• Molecular Formula: C28H27N5O5S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.17
• IUPAC Name: 3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• SMILES: COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4N=C(SCC(=O)NCc4ccco4)N3C2=O)cc1
• InChI: InChI=1S/C28H27N5O5S/c1-37-19-10-8-18(9-11-19)15-29-24(34)13-12-23-27(36)33-26(31-23)21-6-2-3-7-22(21)32-28(33)39-17-25(35)30-16-20-5-4-14-38-20/h2-11,14,23H,12-13,15-17H2,1H3,(H,29,34)(H,30,35)/t23-/m1/s1
• InChIKey: MMRIYQFATYJJOT-HSZRJFAPSA-N
• XLogP: 3.39
• TPSA: 125.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 98355155) is 3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

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

The canonical SMILES for 3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CC[C@H]2N=C3c4ccccc4N=C(SCC(=O)NCc4ccco4)N3C2=O)cc1.

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

The InChIKey is MMRIYQFATYJJOT-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-37-19-10-8-18(9-11-19)15-29-24(34)13-12-23-27(36)33-26(31-23)21-6-2-3-7-22(21)32-28(33)39-17-25(35)30-16-20-5-4-14-38-20/h2-11,14,23H,12-13,15-17H2,1H3,(H,29,34)(H,30,35)/t23-/m1/s1.

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

3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 545.62 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 98355155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).