N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide

C22H22N4O6S2 — CID 155556862

About N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide

N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide (PubChem CID 155556862) has the molecular formula C22H22N4O6S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide
• PubChem CID: 155556862
• Molecular Formula: C22H22N4O6S2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.10
• IUPAC Name: N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC)c(S(=O)(=O)Nc3c(N)nc(SC)[nH]c3=O)c2)cc1
• InChI: InChI=1S/C22H22N4O6S2/c1-31-15-8-4-13(5-9-15)6-10-16(27)14-7-11-17(32-2)18(12-14)34(29,30)26-19-20(23)24-22(33-3)25-21(19)28/h4-12,26H,1-3H3,(H3,23,24,25,28)/b10-6+
• InChIKey: HGWGQDIBWWJSGL-UXBLZVDNSA-N
• XLogP: 2.79
• TPSA: 153.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide?

The IUPAC name of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide (CID 155556862) is N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide.

What is the SMILES notation for N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide?

The canonical SMILES for N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide is COc1ccc(/C=C/C(=O)c2ccc(OC)c(S(=O)(=O)Nc3c(N)nc(SC)[nH]c3=O)c2)cc1.

What is the InChIKey of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide?

The InChIKey is HGWGQDIBWWJSGL-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H22N4O6S2/c1-31-15-8-4-13(5-9-15)6-10-16(27)14-7-11-17(32-2)18(12-14)34(29,30)26-19-20(23)24-22(33-3)25-21(19)28/h4-12,26H,1-3H3,(H3,23,24,25,28)/b10-6+.

What are the key properties of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide?

N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide has a molecular weight of 502.57 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 155556862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).