CID 71652306

C23H20BrN3O4S — CID 71652306

IUPAC—
SMILESCCOC(=O)[C@H]1[C@]2(C(=O)N(C)c3ccc(Br)cc32)C(=S)N[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C23H20BrN3O4S/c1-4-31-18(28)17-22(14-11-12(24)9-10-16(14)26(2)20(22)29)19(32)25-23(17)13-7-5-6-8-15(13)27(3)21(23)30/h5-11,17H,4H2,1-3H3,(H,25,32)/t17-,22-,23-/m0/s1
InChIKeyKDFSAUNMPFQYPJ-RTFZILSDSA-N
MW514.40 g/mol
LogP2.65
Rot. Bonds2

About CID 71652306

CID 71652306 (PubChem CID 71652306) has the molecular formula C23H20BrN3O4S and a molecular weight of 514.40 g/mol.

Molecular Properties

Compound NameCID 71652306
PubChem CID71652306
Molecular FormulaC23H20BrN3O4S
Molecular Weight514.40 g/mol
Exact Mass513.04
IUPAC Name—
SMILESCCOC(=O)[C@H]1[C@]2(C(=O)N(C)c3ccc(Br)cc32)C(=S)N[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C23H20BrN3O4S/c1-4-31-18(28)17-22(14-11-12(24)9-10-16(14)26(2)20(22)29)19(32)25-23(17)13-7-5-6-8-15(13)27(3)21(23)30/h5-11,17H,4H2,1-3H3,(H,25,32)/t17-,22-,23-/m0/s1
InChIKeyKDFSAUNMPFQYPJ-RTFZILSDSA-N
XLogP2.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71652306?
The IUPAC name of CID 71652306 (CID 71652306) is not available.
What is the SMILES notation for CID 71652306?
The canonical SMILES for CID 71652306 is CCOC(=O)[C@H]1[C@]2(C(=O)N(C)c3ccc(Br)cc32)C(=S)N[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of CID 71652306?
The InChIKey is KDFSAUNMPFQYPJ-RTFZILSDSA-N. The full InChI is InChI=1S/C23H20BrN3O4S/c1-4-31-18(28)17-22(14-11-12(24)9-10-16(14)26(2)20(22)29)19(32)25-23(17)13-7-5-6-8-15(13)27(3)21(23)30/h5-11,17H,4H2,1-3H3,(H,25,32)/t17-,22-,23-/m0/s1.
What are the key properties of CID 71652306?
CID 71652306 has a molecular weight of 514.40 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71652306 is sourced from PubChem (CID 71652306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).