CID 153364191

C38H49ClN3O6S- — CID 153364191

About CID 153364191

CID 153364191 (PubChem CID 153364191) has the molecular formula C38H49ClN3O6S- and a molecular weight of 711.35 g/mol.

Molecular Properties

• Compound Name: CID 153364191
• PubChem CID: 153364191
• Molecular Formula: C38H49ClN3O6S-
• Molecular Weight: 711.35 g/mol
• Exact Mass: 710.30
• IUPAC Name: —
• SMILES: CO[C@H]1/C=C/C[C@H](C)[C@](C)(NC(=O)C2CC(C)(O)C2)/[S-](=O)=N/C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C38H49ClN3O6S/c1-24-8-7-10-33(47-4)31-15-12-28(31)23-42-22-27-11-14-30(39)18-25(27)9-5-6-17-48-34-16-13-26(19-32(34)42)36(44)41-49(46)38(24,3)40-35(43)29-20-37(2,45)21-29/h7,10-11,13-14,16,18-19,24,28-29,31,33,45H,5-6,8-9,12,15,17,20-23H2,1-4H3,(H,40,43)/q-1/b10-7+/t24-,28-,29?,31+,33-,37?,38+/m0/s1
• InChIKey: AGFQHLTZBYCBPG-QPFUYLSISA-N
• XLogP: 6.98
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.35
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 153364191?

The IUPAC name of CID 153364191 (CID 153364191) is not available.

What is the SMILES notation for CID 153364191?

The canonical SMILES for CID 153364191 is CO[C@H]1/C=C/C[C@H](C)[C@](C)(NC(=O)C2CC(C)(O)C2)/[S-](=O)=N/C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of CID 153364191?

The InChIKey is AGFQHLTZBYCBPG-QPFUYLSISA-N. The full InChI is InChI=1S/C38H49ClN3O6S/c1-24-8-7-10-33(47-4)31-15-12-28(31)23-42-22-27-11-14-30(39)18-25(27)9-5-6-17-48-34-16-13-26(19-32(34)42)36(44)41-49(46)38(24,3)40-35(43)29-20-37(2,45)21-29/h7,10-11,13-14,16,18-19,24,28-29,31,33,45H,5-6,8-9,12,15,17,20-23H2,1-4H3,(H,40,43)/q-1/b10-7+/t24-,28-,29?,31+,33-,37?,38+/m0/s1.

What are the key properties of CID 153364191?

CID 153364191 has a molecular weight of 711.35 g/mol, XLogP of 6.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153364191 is sourced from PubChem (CID 153364191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).