4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate

C27H31FN2O5S — CID 142298987

About 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate

4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate (PubChem CID 142298987) has the molecular formula C27H31FN2O5S and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate.

Molecular Properties

• Compound Name: 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
• PubChem CID: 142298987
• Molecular Formula: C27H31FN2O5S
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.19
• IUPAC Name: 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
• SMILES: COc1cc(F)ccc1C.COc1ccnc(C(=S)NCC(=O)OC(C)Cc2ccc(C)cc2)c1O
• InChI: InChI=1S/C19H22N2O4S.C8H9FO/c1-12-4-6-14(7-5-12)10-13(2)25-16(22)11-21-19(26)17-18(23)15(24-3)8-9-20-17;1-6-3-4-7(9)5-8(6)10-2/h4-9,13,23H,10-11H2,1-3H3,(H,21,26);3-5H,1-2H3
• InChIKey: DEMUTGXNRZKQHH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?

The IUPAC name of 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate (CID 142298987) is 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate.

What is the SMILES notation for 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?

The canonical SMILES for 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate is COc1cc(F)ccc1C.COc1ccnc(C(=S)NCC(=O)OC(C)Cc2ccc(C)cc2)c1O.

What is the InChIKey of 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?

The InChIKey is DEMUTGXNRZKQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S.C8H9FO/c1-12-4-6-14(7-5-12)10-13(2)25-16(22)11-21-19(26)17-18(23)15(24-3)8-9-20-17;1-6-3-4-7(9)5-8(6)10-2/h4-9,13,23H,10-11H2,1-3H3,(H,21,26);3-5H,1-2H3.

What are the key properties of 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?

4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate has a molecular weight of 514.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate is sourced from PubChem (CID 142298987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).