2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol

C34H46N2OS2 — CID 163700260

About 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol

2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol (PubChem CID 163700260) has the molecular formula C34H46N2OS2 and a molecular weight of 562.89 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol
• PubChem CID: 163700260
• Molecular Formula: C34H46N2OS2
• Molecular Weight: 562.89 g/mol
• Exact Mass: 562.31
• IUPAC Name: 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol
• SMILES: CCc1ccc2c(c1)Sc1cc(NCCC(C)CSc3cc(C(C)C(C)C)c(O)c(C(C)(C)C)c3)ccc1N2
• InChI: InChI=1S/C34H46N2OS2/c1-9-24-10-12-29-31(16-24)39-32-17-25(11-13-30(32)36-29)35-15-14-22(4)20-38-26-18-27(23(5)21(2)3)33(37)28(19-26)34(6,7)8/h10-13,16-19,21-23,35-37H,9,14-15,20H2,1-8H3
• InChIKey: KAJLNBJWBADOQR-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 44.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.89
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol?

The IUPAC name of 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol (CID 163700260) is 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol.

What is the SMILES notation for 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol?

The canonical SMILES for 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol is CCc1ccc2c(c1)Sc1cc(NCCC(C)CSc3cc(C(C)C(C)C)c(O)c(C(C)(C)C)c3)ccc1N2.

What is the InChIKey of 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol?

The InChIKey is KAJLNBJWBADOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2OS2/c1-9-24-10-12-29-31(16-24)39-32-17-25(11-13-30(32)36-29)35-15-14-22(4)20-38-26-18-27(23(5)21(2)3)33(37)28(19-26)34(6,7)8/h10-13,16-19,21-23,35-37H,9,14-15,20H2,1-8H3.

What are the key properties of 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol?

2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol has a molecular weight of 562.89 g/mol, XLogP of 10.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[4-[(7-ethyl-10H-phenothiazin-3-yl)amino]-2-methylbutyl]sulfanyl-6-(3-methylbutan-2-yl)phenol is sourced from PubChem (CID 163700260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).