2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

C24H24N2O7S — CID 145072222

About 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (PubChem CID 145072222) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.

Molecular Properties

• Compound Name: 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
• PubChem CID: 145072222
• Molecular Formula: C24H24N2O7S
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.13
• IUPAC Name: 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
• SMILES: COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(NSc2cccc([N+](=O)[O-])c2)c1O
• InChI: InChI=1S/C24H24N2O7S/c1-30-20-11-15(8-9-16-12-21(31-2)24(33-4)22(13-16)32-3)10-19(23(20)27)25-34-18-7-5-6-17(14-18)26(28)29/h5-14,25,27H,1-4H3/b9-8-
• InChIKey: XJYDELKLVXRWRZ-HJWRWDBZSA-N
• XLogP: 5.62
• TPSA: 112.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

The IUPAC name of 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (CID 145072222) is 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.

What is the SMILES notation for 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

The canonical SMILES for 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is COc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc(NSc2cccc([N+](=O)[O-])c2)c1O.

What is the InChIKey of 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

The InChIKey is XJYDELKLVXRWRZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-30-20-11-15(8-9-16-12-21(31-2)24(33-4)22(13-16)32-3)10-19(23(20)27)25-34-18-7-5-6-17(14-18)26(28)29/h5-14,25,27H,1-4H3/b9-8-.

What are the key properties of 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol has a molecular weight of 484.53 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-6-[(3-nitrophenyl)sulfanylamino]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is sourced from PubChem (CID 145072222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).