CID 132578559

C29H23NO4S2 — CID 132578559

IUPAC—
SMILESCOc1ccc([C@@H]2[C@H]3CSCN3C3(C(=O)c4ccccc4C3=O)[C@]23CSc2ccccc2C3=O)cc1
InChIInChI=1S/C29H23NO4S2/c1-34-18-12-10-17(11-13-18)24-22-14-35-16-30(22)29(26(32)19-6-2-3-7-20(19)27(29)33)28(24)15-36-23-9-5-4-8-21(23)25(28)31/h2-13,22,24H,14-16H2,1H3/t22-,24-,28-/m1/s1
InChIKeyBXOSYALHTUWIFI-MBEZDYHHSA-N
MW513.64 g/mol
LogP4.96
Rot. Bonds2

About CID 132578559

CID 132578559 (PubChem CID 132578559) has the molecular formula C29H23NO4S2 and a molecular weight of 513.64 g/mol.

Molecular Properties

Compound NameCID 132578559
PubChem CID132578559
Molecular FormulaC29H23NO4S2
Molecular Weight513.64 g/mol
Exact Mass513.11
IUPAC Name—
SMILESCOc1ccc([C@@H]2[C@H]3CSCN3C3(C(=O)c4ccccc4C3=O)[C@]23CSc2ccccc2C3=O)cc1
InChIInChI=1S/C29H23NO4S2/c1-34-18-12-10-17(11-13-18)24-22-14-35-16-30(22)29(26(32)19-6-2-3-7-20(19)27(29)33)28(24)15-36-23-9-5-4-8-21(23)25(28)31/h2-13,22,24H,14-16H2,1H3/t22-,24-,28-/m1/s1
InChIKeyBXOSYALHTUWIFI-MBEZDYHHSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 132578559?
The IUPAC name of CID 132578559 (CID 132578559) is not available.
What is the SMILES notation for CID 132578559?
The canonical SMILES for CID 132578559 is COc1ccc([C@@H]2[C@H]3CSCN3C3(C(=O)c4ccccc4C3=O)[C@]23CSc2ccccc2C3=O)cc1.
What is the InChIKey of CID 132578559?
The InChIKey is BXOSYALHTUWIFI-MBEZDYHHSA-N. The full InChI is InChI=1S/C29H23NO4S2/c1-34-18-12-10-17(11-13-18)24-22-14-35-16-30(22)29(26(32)19-6-2-3-7-20(19)27(29)33)28(24)15-36-23-9-5-4-8-21(23)25(28)31/h2-13,22,24H,14-16H2,1H3/t22-,24-,28-/m1/s1.
What are the key properties of CID 132578559?
CID 132578559 has a molecular weight of 513.64 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132578559 is sourced from PubChem (CID 132578559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).