CID 163897956

C31H38ClN2O4S- — CID 163897956

About CID 163897956

CID 163897956 (PubChem CID 163897956) has the molecular formula C31H38ClN2O4S- and a molecular weight of 570.18 g/mol.

Molecular Properties

• Compound Name: CID 163897956
• PubChem CID: 163897956
• Molecular Formula: C31H38ClN2O4S-
• Molecular Weight: 570.18 g/mol
• Exact Mass: 569.22
• IUPAC Name: —
• SMILES: COC1CCCCC/[S-](=O)=N/C(=O)c2ccc3c(c2)N(CC2CCC21)CC1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C31H38ClN2O4S/c1-37-28-7-3-2-4-15-39(36)33-30(35)22-9-13-29-27(17-22)34(18-23-8-11-25(23)28)19-31(20-38-29)14-5-6-21-16-24(32)10-12-26(21)31/h9-10,12-13,16-17,23,25,28H,2-8,11,14-15,18-20H2,1H3/q-1
• InChIKey: SYSHIHSUFMNLMZ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.18
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 163897956?

The IUPAC name of CID 163897956 (CID 163897956) is not available.

What is the SMILES notation for CID 163897956?

The canonical SMILES for CID 163897956 is COC1CCCCC/[S-](=O)=N/C(=O)c2ccc3c(c2)N(CC2CCC21)CC1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of CID 163897956?

The InChIKey is SYSHIHSUFMNLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN2O4S/c1-37-28-7-3-2-4-15-39(36)33-30(35)22-9-13-29-27(17-22)34(18-23-8-11-25(23)28)19-31(20-38-29)14-5-6-21-16-24(32)10-12-26(21)31/h9-10,12-13,16-17,23,25,28H,2-8,11,14-15,18-20H2,1H3/q-1.

What are the key properties of CID 163897956?

CID 163897956 has a molecular weight of 570.18 g/mol, XLogP of 6.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163897956 is sourced from PubChem (CID 163897956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).