(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

C₂₃H₂₃N₅O₃S — CID 136769136

About (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 136769136) has the molecular formula C₂₃H₂₃N₅O₃S and a molecular weight of 449.54 g/mol. Its IUPAC name is (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• PubChem CID: 136769136
• Molecular Formula: C₂₃H₂₃N₅O₃S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• SMILES: COc1cccc(N2CCN(C(=O)C[C@H]3Nc4c5ccccc5nc(=S)n4C3=O)CC2)c1
• InChI: InChI=1S/C23H23N5O3S/c1-31-16-6-4-5-15(13-16)26-9-11-27(12-10-26)20(29)14-19-22(30)28-21(24-19)17-7-2-3-8-18(17)25-23(28)32/h2-8,13,19,24H,9-12,14H2,1H3/t19-/m1/s1
• InChIKey: MMHYNHOIRSWWGU-LJQANCHMSA-N
• XLogP: 2.95
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The IUPAC name of (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 136769136) is (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

What is the SMILES notation for (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The canonical SMILES for (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is COc1cccc(N2CCN(C(=O)C[C@H]3Nc4c5ccccc5nc(=S)n4C3=O)CC2)c1.

What is the InChIKey of (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The InChIKey is MMHYNHOIRSWWGU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-31-16-6-4-5-15(13-16)26-9-11-27(12-10-26)20(29)14-19-22(30)28-21(24-19)17-7-2-3-8-18(17)25-23(28)32/h2-8,13,19,24H,9-12,14H2,1H3/t19-/m1/s1.

What are the key properties of (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 449.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 136769136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136769136 — identifiers, structure, computed properties (public domain)

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