CID 159039690

C39H51ClN4O4S — CID 159039690

About CID 159039690

CID 159039690 (PubChem CID 159039690) has the molecular formula C39H51ClN4O4S and a molecular weight of 707.38 g/mol.

Molecular Properties

• Compound Name: CID 159039690
• PubChem CID: 159039690
• Molecular Formula: C39H51ClN4O4S
• Molecular Weight: 707.38 g/mol
• Exact Mass: 706.33
• IUPAC Name: —
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@]2(CCC[C@H](C)[C@H]1C)CC(N1CCCC1)=NO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H51ClN4O4S/c1-26-8-6-17-39(22-36(41-48-39)43-18-4-5-19-43)33-13-10-30(33)23-44-24-38(16-7-9-28-20-31(40)12-14-32(28)38)25-47-35-15-11-29(21-34(35)44)37(45)42-49(3,46)27(26)2/h11-12,14-15,20-21,26-27,30,33H,3-10,13,16-19,22-25H2,1-2H3,(H,42,45,46)/t26-,27+,30-,33+,38-,39+,49?/m0/s1
• InChIKey: GRWPEBTUKNFUEK-DCGKODBJSA-N
• XLogP: 6.98
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.38
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159039690?

The IUPAC name of CID 159039690 (CID 159039690) is not available.

What is the SMILES notation for CID 159039690?

The canonical SMILES for CID 159039690 is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@]2(CCC[C@H](C)[C@H]1C)CC(N1CCCC1)=NO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of CID 159039690?

The InChIKey is GRWPEBTUKNFUEK-DCGKODBJSA-N. The full InChI is InChI=1S/C39H51ClN4O4S/c1-26-8-6-17-39(22-36(41-48-39)43-18-4-5-19-43)33-13-10-30(33)23-44-24-38(16-7-9-28-20-31(40)12-14-32(28)38)25-47-35-15-11-29(21-34(35)44)37(45)42-49(3,46)27(26)2/h11-12,14-15,20-21,26-27,30,33H,3-10,13,16-19,22-25H2,1-2H3,(H,42,45,46)/t26-,27+,30-,33+,38-,39+,49?/m0/s1.

What are the key properties of CID 159039690?

CID 159039690 has a molecular weight of 707.38 g/mol, XLogP of 6.98, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159039690 is sourced from PubChem (CID 159039690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).