CID 167497685

C27H18B5N5OS — CID 167497685

IUPAC—
SMILES[B]c1c([B])c([B])c(CC(=O)N2CCc3cc(-c4csc5c(-c6cnn(C)c6)cnc(N)c45)ccc32)c([B])c1[B]
InChIInChI=1S/C27H18B5N5OS/c1-36-10-14(8-35-36)16-9-34-27(33)20-17(11-39-26(16)20)12-2-3-18-13(6-12)4-5-37(18)19(38)7-15-21(28)23(30)25(32)24(31)22(15)29/h2-3,6,8-11H,4-5,7H2,1H3,(H2,33,34)
InChIKeyJJSCTJGKZVBXRW-UHFFFAOYSA-N
MW514.60 g/mol
LogP-0.95
Rot. Bonds4

About CID 167497685

CID 167497685 (PubChem CID 167497685) has the molecular formula C27H18B5N5OS and a molecular weight of 514.60 g/mol.

Molecular Properties

Compound NameCID 167497685
PubChem CID167497685
Molecular FormulaC27H18B5N5OS
Molecular Weight514.60 g/mol
Exact Mass515.17
IUPAC Name—
SMILES[B]c1c([B])c([B])c(CC(=O)N2CCc3cc(-c4csc5c(-c6cnn(C)c6)cnc(N)c45)ccc32)c([B])c1[B]
InChIInChI=1S/C27H18B5N5OS/c1-36-10-14(8-35-36)16-9-34-27(33)20-17(11-39-26(16)20)12-2-3-18-13(6-12)4-5-37(18)19(38)7-15-21(28)23(30)25(32)24(31)22(15)29/h2-3,6,8-11H,4-5,7H2,1H3,(H2,33,34)
InChIKeyJJSCTJGKZVBXRW-UHFFFAOYSA-N
XLogP-0.95
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167497685?
The IUPAC name of CID 167497685 (CID 167497685) is not available.
What is the SMILES notation for CID 167497685?
The canonical SMILES for CID 167497685 is [B]c1c([B])c([B])c(CC(=O)N2CCc3cc(-c4csc5c(-c6cnn(C)c6)cnc(N)c45)ccc32)c([B])c1[B].
What is the InChIKey of CID 167497685?
The InChIKey is JJSCTJGKZVBXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18B5N5OS/c1-36-10-14(8-35-36)16-9-34-27(33)20-17(11-39-26(16)20)12-2-3-18-13(6-12)4-5-37(18)19(38)7-15-21(28)23(30)25(32)24(31)22(15)29/h2-3,6,8-11H,4-5,7H2,1H3,(H2,33,34).
What are the key properties of CID 167497685?
CID 167497685 has a molecular weight of 514.60 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167497685 is sourced from PubChem (CID 167497685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).