CID 174071294

C14H14BN3O3S — CID 174071294

IUPAC—
SMILES[B]C1(N2Cc3cc(NCS)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H14BN3O3S/c15-14(4-3-11(19)17-13(14)21)18-6-8-5-9(16-7-22)1-2-10(8)12(18)20/h1-2,5,16,22H,3-4,6-7H2,(H,17,19,21)
InChIKeyAHSXEHMMYXPFFP-UHFFFAOYSA-N
MW315.16 g/mol
LogP0.24
Rot. Bonds3

About CID 174071294

CID 174071294 (PubChem CID 174071294) has the molecular formula C14H14BN3O3S and a molecular weight of 315.16 g/mol.

Molecular Properties

Compound NameCID 174071294
PubChem CID174071294
Molecular FormulaC14H14BN3O3S
Molecular Weight315.16 g/mol
Exact Mass315.08
IUPAC Name—
SMILES[B]C1(N2Cc3cc(NCS)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H14BN3O3S/c15-14(4-3-11(19)17-13(14)21)18-6-8-5-9(16-7-22)1-2-10(8)12(18)20/h1-2,5,16,22H,3-4,6-7H2,(H,17,19,21)
InChIKeyAHSXEHMMYXPFFP-UHFFFAOYSA-N
XLogP0.24
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174071294?
The IUPAC name of CID 174071294 (CID 174071294) is not available.
What is the SMILES notation for CID 174071294?
The canonical SMILES for CID 174071294 is [B]C1(N2Cc3cc(NCS)ccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of CID 174071294?
The InChIKey is AHSXEHMMYXPFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BN3O3S/c15-14(4-3-11(19)17-13(14)21)18-6-8-5-9(16-7-22)1-2-10(8)12(18)20/h1-2,5,16,22H,3-4,6-7H2,(H,17,19,21).
What are the key properties of CID 174071294?
CID 174071294 has a molecular weight of 315.16 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174071294 is sourced from PubChem (CID 174071294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).