CID 138669175

C35H43ClN2O6S — CID 138669175

About CID 138669175

CID 138669175 (PubChem CID 138669175) has the molecular formula C35H43ClN2O6S and a molecular weight of 655.26 g/mol.

Molecular Properties

• Compound Name: CID 138669175
• PubChem CID: 138669175
• Molecular Formula: C35H43ClN2O6S
• Molecular Weight: 655.26 g/mol
• Exact Mass: 654.25
• IUPAC Name: —
• SMILES: C[C@@H]1[C@@H](C)C/C=C/[C@]2(COCCO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H43ClN2O6S/c1-23-5-3-14-35(22-42-15-16-44-35)30-10-7-27(30)19-38-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-43-32-12-8-26(18-31(32)38)33(39)37-45(40,41)24(23)2/h3,8-9,11-12,14,17-18,23-24,27,30H,4-7,10,13,15-16,19-22H2,1-2H3,(H,37,39)/b14-3+/t23-,24+,27-,30+,34-,35-/m0/s1
• InChIKey: OKSBOAFPWOIXGD-MFKJDRTESA-N
• XLogP: 5.67
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.26
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 138669175?

The IUPAC name of CID 138669175 (CID 138669175) is not available.

What is the SMILES notation for CID 138669175?

The canonical SMILES for CID 138669175 is C[C@@H]1[C@@H](C)C/C=C/[C@]2(COCCO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of CID 138669175?

The InChIKey is OKSBOAFPWOIXGD-MFKJDRTESA-N. The full InChI is InChI=1S/C35H43ClN2O6S/c1-23-5-3-14-35(22-42-15-16-44-35)30-10-7-27(30)19-38-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-43-32-12-8-26(18-31(32)38)33(39)37-45(40,41)24(23)2/h3,8-9,11-12,14,17-18,23-24,27,30H,4-7,10,13,15-16,19-22H2,1-2H3,(H,37,39)/b14-3+/t23-,24+,27-,30+,34-,35-/m0/s1.

What are the key properties of CID 138669175?

CID 138669175 has a molecular weight of 655.26 g/mol, XLogP of 5.67, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 138669175 is sourced from PubChem (CID 138669175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).