N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

C23H24N2O4S — CID 177150973

About N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (PubChem CID 177150973) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.

Molecular Properties

• Compound Name: N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
• PubChem CID: 177150973
• Molecular Formula: C23H24N2O4S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.15
• IUPAC Name: N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
• SMILES: COc1cc2c(cc1C)C1(CC1)Cc1c(NSc3c(OC)cccc3OC)noc1-2
• InChI: InChI=1S/C23H24N2O4S/c1-13-10-16-14(11-19(13)28-4)20-15(12-23(16)8-9-23)22(24-29-20)25-30-21-17(26-2)6-5-7-18(21)27-3/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,25)
• InChIKey: JXWMOQLYNDXKDL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 65.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?

The IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (CID 177150973) is N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.

What is the SMILES notation for N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?

The canonical SMILES for N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is COc1cc2c(cc1C)C1(CC1)Cc1c(NSc3c(OC)cccc3OC)noc1-2.

What is the InChIKey of N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?

The InChIKey is JXWMOQLYNDXKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-13-10-16-14(11-19(13)28-4)20-15(12-23(16)8-9-23)22(24-29-20)25-30-21-17(26-2)6-5-7-18(21)27-3/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,25).

What are the key properties of N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?

N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine has a molecular weight of 424.52 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is sourced from PubChem (CID 177150973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).