ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate

C25H28ClN3O5S — CID 1302418

About ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate

ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate (PubChem CID 1302418) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate
• PubChem CID: 1302418
• Molecular Formula: C25H28ClN3O5S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.14
• IUPAC Name: ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1cc(Cl)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1OC
• InChI: InChI=1S/C25H28ClN3O5S/c1-6-33-24(31)15(4)34-20-12-18(26)17(11-19(20)32-5)22-21(14(3)27-25(35)29-22)23(30)28-16-9-7-8-13(2)10-16/h7-12,15,22H,6H2,1-5H3,(H,28,30)(H2,27,29,35)/t15-,22+/m1/s1
• InChIKey: HSXVXPVGAFZRFF-QRQCRPRQSA-N
• XLogP: 4.42
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate (CID 1302418) is ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1cc(Cl)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C)c2)cc1OC.

What is the InChIKey of ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate?

The InChIKey is HSXVXPVGAFZRFF-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-6-33-24(31)15(4)34-20-12-18(26)17(11-19(20)32-5)22-21(14(3)27-25(35)29-22)23(30)28-16-9-7-8-13(2)10-16/h7-12,15,22H,6H2,1-5H3,(H,28,30)(H2,27,29,35)/t15-,22+/m1/s1.

What are the key properties of ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate?

ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate has a molecular weight of 518.04 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[5-chloro-2-methoxy-4-[(4R)-6-methyl-5-[(3-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate is sourced from PubChem (CID 1302418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).