CID 73357331

C35H28N4O6S — CID 73357331

IUPAC—
SMILESCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C1)[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C35H28N4O6S/c1-36-17-24(14-21-6-2-10-25(15-21)38(42)43)32(40)34(19-36)31(23-9-3-11-26(16-23)39(44)45)29-18-46-20-37(29)35(34)28-13-5-8-22-7-4-12-27(30(22)28)33(35)41/h2-16,29,31H,17-20H2,1H3/b24-14+/t29-,31-,34-,35-/m0/s1
InChIKeyPMAXMGMGZASZPB-YCAGTQFJSA-N
MW632.70 g/mol
LogP5.80
Rot. Bonds4

About CID 73357331

CID 73357331 (PubChem CID 73357331) has the molecular formula C35H28N4O6S and a molecular weight of 632.70 g/mol.

Molecular Properties

Compound NameCID 73357331
PubChem CID73357331
Molecular FormulaC35H28N4O6S
Molecular Weight632.70 g/mol
Exact Mass632.17
IUPAC Name—
SMILESCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C1)[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C35H28N4O6S/c1-36-17-24(14-21-6-2-10-25(15-21)38(42)43)32(40)34(19-36)31(23-9-3-11-26(16-23)39(44)45)29-18-46-20-37(29)35(34)28-13-5-8-22-7-4-12-27(30(22)28)33(35)41/h2-16,29,31H,17-20H2,1H3/b24-14+/t29-,31-,34-,35-/m0/s1
InChIKeyPMAXMGMGZASZPB-YCAGTQFJSA-N
XLogP5.80
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 73357331?
The IUPAC name of CID 73357331 (CID 73357331) is not available.
What is the SMILES notation for CID 73357331?
The canonical SMILES for CID 73357331 is CN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)[C@]2(C1)[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of CID 73357331?
The InChIKey is PMAXMGMGZASZPB-YCAGTQFJSA-N. The full InChI is InChI=1S/C35H28N4O6S/c1-36-17-24(14-21-6-2-10-25(15-21)38(42)43)32(40)34(19-36)31(23-9-3-11-26(16-23)39(44)45)29-18-46-20-37(29)35(34)28-13-5-8-22-7-4-12-27(30(22)28)33(35)41/h2-16,29,31H,17-20H2,1H3/b24-14+/t29-,31-,34-,35-/m0/s1.
What are the key properties of CID 73357331?
CID 73357331 has a molecular weight of 632.70 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73357331 is sourced from PubChem (CID 73357331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).