CID 91291754

C21H19BN3O4S — CID 91291754

IUPAC—
SMILES[3H][B]SOCCC12CCC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C21H19BN3O4S/c1-20-6-7-21(29-20,8-10-28-30-22)16-15(20)18(26)25(19(16)27)14-5-4-12(11-23)17-13(14)3-2-9-24-17/h2-5,9,22,26-27H,6-8,10H2,1H3/i22T
InChIKeyVHLIEVACHSHGGB-SURVTVKHSA-N
MW422.29 g/mol
LogP3.41
Rot. Bonds6

About CID 91291754

CID 91291754 (PubChem CID 91291754) has the molecular formula C21H19BN3O4S and a molecular weight of 422.29 g/mol.

Molecular Properties

Compound NameCID 91291754
PubChem CID91291754
Molecular FormulaC21H19BN3O4S
Molecular Weight422.29 g/mol
Exact Mass422.13
IUPAC Name—
SMILES[3H][B]SOCCC12CCC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C21H19BN3O4S/c1-20-6-7-21(29-20,8-10-28-30-22)16-15(20)18(26)25(19(16)27)14-5-4-12(11-23)17-13(14)3-2-9-24-17/h2-5,9,22,26-27H,6-8,10H2,1H3/i22T
InChIKeyVHLIEVACHSHGGB-SURVTVKHSA-N
XLogP3.41
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91291754?
The IUPAC name of CID 91291754 (CID 91291754) is not available.
What is the SMILES notation for CID 91291754?
The canonical SMILES for CID 91291754 is [3H][B]SOCCC12CCC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.
What is the InChIKey of CID 91291754?
The InChIKey is VHLIEVACHSHGGB-SURVTVKHSA-N. The full InChI is InChI=1S/C21H19BN3O4S/c1-20-6-7-21(29-20,8-10-28-30-22)16-15(20)18(26)25(19(16)27)14-5-4-12(11-23)17-13(14)3-2-9-24-17/h2-5,9,22,26-27H,6-8,10H2,1H3/i22T.
What are the key properties of CID 91291754?
CID 91291754 has a molecular weight of 422.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91291754 is sourced from PubChem (CID 91291754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).