CID 73351271

C35H28N4O6S — CID 73351271

IUPAC—
SMILESCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C35H28N4O6S/c1-36-17-24(16-21-8-12-25(13-9-21)38(42)43)32(40)34(19-36)31(23-10-14-26(15-11-23)39(44)45)29-18-46-20-37(29)35(34)28-7-3-5-22-4-2-6-27(30(22)28)33(35)41/h2-16,29,31H,17-20H2,1H3/b24-16+/t29-,31-,34-,35-/m0/s1
InChIKeyQJBBEFDXLWDGBH-IWVNHVMQSA-N
MW632.70 g/mol
LogP5.80
Rot. Bonds4

About CID 73351271

CID 73351271 (PubChem CID 73351271) has the molecular formula C35H28N4O6S and a molecular weight of 632.70 g/mol.

Molecular Properties

Compound NameCID 73351271
PubChem CID73351271
Molecular FormulaC35H28N4O6S
Molecular Weight632.70 g/mol
Exact Mass632.17
IUPAC Name—
SMILESCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C35H28N4O6S/c1-36-17-24(16-21-8-12-25(13-9-21)38(42)43)32(40)34(19-36)31(23-10-14-26(15-11-23)39(44)45)29-18-46-20-37(29)35(34)28-7-3-5-22-4-2-6-27(30(22)28)33(35)41/h2-16,29,31H,17-20H2,1H3/b24-16+/t29-,31-,34-,35-/m0/s1
InChIKeyQJBBEFDXLWDGBH-IWVNHVMQSA-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 73351271?
The IUPAC name of CID 73351271 (CID 73351271) is not available.
What is the SMILES notation for CID 73351271?
The canonical SMILES for CID 73351271 is CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of CID 73351271?
The InChIKey is QJBBEFDXLWDGBH-IWVNHVMQSA-N. The full InChI is InChI=1S/C35H28N4O6S/c1-36-17-24(16-21-8-12-25(13-9-21)38(42)43)32(40)34(19-36)31(23-10-14-26(15-11-23)39(44)45)29-18-46-20-37(29)35(34)28-7-3-5-22-4-2-6-27(30(22)28)33(35)41/h2-16,29,31H,17-20H2,1H3/b24-16+/t29-,31-,34-,35-/m0/s1.
What are the key properties of CID 73351271?
CID 73351271 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 73351271 is sourced from PubChem (CID 73351271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).