N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide

C35H35N5O4S — CID 122402563

About N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide

N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide (PubChem CID 122402563) has the molecular formula C35H35N5O4S and a molecular weight of 621.76 g/mol. Its IUPAC name is N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide
• PubChem CID: 122402563
• Molecular Formula: C35H35N5O4S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.24
• IUPAC Name: N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide
• SMILES: CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1NC(=S)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C35H35N5O4S/c1-6-36-28-18-30-26(16-20(28)3)35(27-17-21(4)29(37-7-2)19-31(27)44-30)25-11-9-8-10-24(25)33(42)40(35)39-34(45)38-32(41)22-12-14-23(43-5)15-13-22/h8-19,36-37H,6-7H2,1-5H3,(H2,38,39,41,45)
• InChIKey: HWPKKDYBADTFSR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide?

The IUPAC name of N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide (CID 122402563) is N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide.

What is the SMILES notation for N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide?

The canonical SMILES for N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1NC(=S)NC(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide?

The InChIKey is HWPKKDYBADTFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4S/c1-6-36-28-18-30-26(16-20(28)3)35(27-17-21(4)29(37-7-2)19-31(27)44-30)25-11-9-8-10-24(25)33(42)40(35)39-34(45)38-32(41)22-12-14-23(43-5)15-13-22/h8-19,36-37H,6-7H2,1-5H3,(H2,38,39,41,45).

What are the key properties of N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide?

N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 621.76 g/mol, XLogP of 6.25, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 122402563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).