CID 145476302

C18H20BN2O2S2U- — CID 145476302

IUPAC—
SMILES[B]C(=O)C(C)CC(Cc1c[c-]cc(S)c1)NC(=O)c1csc(CC)n1.[U]
InChIInChI=1S/C18H20BN2O2S2.U/c1-3-16-21-15(10-25-16)18(23)20-13(7-11(2)17(19)22)8-12-5-4-6-14(24)9-12;/h5-6,9-11,13,24H,3,7-8H2,1-2H3,(H,20,23);/q-1;
InChIKeyMNRZIKJXWZBVJW-UHFFFAOYSA-N
MW609.35 g/mol
LogP2.86
Rot. Bonds8

About CID 145476302

CID 145476302 (PubChem CID 145476302) has the molecular formula C18H20BN2O2S2U- and a molecular weight of 609.35 g/mol.

Molecular Properties

Compound NameCID 145476302
PubChem CID145476302
Molecular FormulaC18H20BN2O2S2U-
Molecular Weight609.35 g/mol
Exact Mass609.16
IUPAC Name—
SMILES[B]C(=O)C(C)CC(Cc1c[c-]cc(S)c1)NC(=O)c1csc(CC)n1.[U]
InChIInChI=1S/C18H20BN2O2S2.U/c1-3-16-21-15(10-25-16)18(23)20-13(7-11(2)17(19)22)8-12-5-4-6-14(24)9-12;/h5-6,9-11,13,24H,3,7-8H2,1-2H3,(H,20,23);/q-1;
InChIKeyMNRZIKJXWZBVJW-UHFFFAOYSA-N
XLogP2.86
TPSA59.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145476302?
The IUPAC name of CID 145476302 (CID 145476302) is not available.
What is the SMILES notation for CID 145476302?
The canonical SMILES for CID 145476302 is [B]C(=O)C(C)CC(Cc1c[c-]cc(S)c1)NC(=O)c1csc(CC)n1.[U].
What is the InChIKey of CID 145476302?
The InChIKey is MNRZIKJXWZBVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN2O2S2.U/c1-3-16-21-15(10-25-16)18(23)20-13(7-11(2)17(19)22)8-12-5-4-6-14(24)9-12;/h5-6,9-11,13,24H,3,7-8H2,1-2H3,(H,20,23);/q-1;.
What are the key properties of CID 145476302?
CID 145476302 has a molecular weight of 609.35 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145476302 is sourced from PubChem (CID 145476302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).