CID 163935677

C33H45ClN2O4S — CID 163935677

About CID 163935677

CID 163935677 (PubChem CID 163935677) has the molecular formula C33H45ClN2O4S and a molecular weight of 601.25 g/mol.

Molecular Properties

• Compound Name: CID 163935677
• PubChem CID: 163935677
• Molecular Formula: C33H45ClN2O4S
• Molecular Weight: 601.25 g/mol
• Exact Mass: 600.28
• IUPAC Name: —
• SMILES: C=CCC(C)C(C)/[S-](=O)=N/C(=O)c1ccc2c(c1)N(CC1CCC1C(C)OC)Cc1ccc([ClH+])cc1CCCCO2
• InChI: InChI=1S/C33H45ClN2O4S/c1-6-9-22(2)24(4)41(38)35-33(37)26-13-16-32-31(19-26)36(21-28-12-15-30(28)23(3)39-5)20-27-11-14-29(34)18-25(27)10-7-8-17-40-32/h6,11,13-14,16,18-19,22-24,28,30,34H,1,7-10,12,15,17,20-21H2,2-5H3
• InChIKey: RYCZTIKZDNYDCK-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.25
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163935677?

The IUPAC name of CID 163935677 (CID 163935677) is not available.

What is the SMILES notation for CID 163935677?

The canonical SMILES for CID 163935677 is C=CCC(C)C(C)/[S-](=O)=N/C(=O)c1ccc2c(c1)N(CC1CCC1C(C)OC)Cc1ccc([ClH+])cc1CCCCO2.

What is the InChIKey of CID 163935677?

The InChIKey is RYCZTIKZDNYDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN2O4S/c1-6-9-22(2)24(4)41(38)35-33(37)26-13-16-32-31(19-26)36(21-28-12-15-30(28)23(3)39-5)20-27-11-14-29(34)18-25(27)10-7-8-17-40-32/h6,11,13-14,16,18-19,22-24,28,30,34H,1,7-10,12,15,17,20-21H2,2-5H3.

What are the key properties of CID 163935677?

CID 163935677 has a molecular weight of 601.25 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163935677 is sourced from PubChem (CID 163935677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).