1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C25H21ClN2O2S — CID 1302717

About 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 1302717) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
• PubChem CID: 1302717
• Molecular Formula: C25H21ClN2O2S
• Molecular Weight: 448.98 g/mol
• Exact Mass: 448.10
• IUPAC Name: 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
• SMILES: CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H21ClN2O2S/c1-16(29)22-23(17-9-3-2-4-10-17)27-25(31)28-24(22)19-12-6-8-14-21(19)30-15-18-11-5-7-13-20(18)26/h2-14,24H,15H2,1H3,(H2,27,28,31)/t24-/m0/s1
• InChIKey: OWEOKUOWFOPUEG-DEOSSOPVSA-N
• XLogP: 5.44
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.98
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?

The IUPAC name of 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 1302717) is 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

What is the SMILES notation for 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?

The canonical SMILES for 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccccc1OCc1ccccc1Cl.

What is the InChIKey of 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?

The InChIKey is OWEOKUOWFOPUEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-16(29)22-23(17-9-3-2-4-10-17)27-25(31)28-24(22)19-12-6-8-14-21(19)30-15-18-11-5-7-13-20(18)26/h2-14,24H,15H2,1H3,(H2,27,28,31)/t24-/m0/s1.

What are the key properties of 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?

1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 448.98 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 1302717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).