CID 166076556

C25H23BF2N4O2S — CID 166076556

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(CCSC)c(N)c2/C=N/C)cc1F
InChIInChI=1S/C25H23BF2N4O2S/c1-30-12-18-16(6-5-14(22(18)29)7-9-35-2)15-10-20(27)19(21(28)11-15)13-32-24(33)17-4-3-8-31-23(17)25(32,26)34/h3-6,8,10-12,34H,7,9,13,29H2,1-2H3/b30-12+
InChIKeyLDGOXRKIZFJBMT-PNQUVVCRSA-N
MW492.36 g/mol
LogP3.49
Rot. Bonds7

About CID 166076556

CID 166076556 (PubChem CID 166076556) has the molecular formula C25H23BF2N4O2S and a molecular weight of 492.36 g/mol.

Molecular Properties

Compound NameCID 166076556
PubChem CID166076556
Molecular FormulaC25H23BF2N4O2S
Molecular Weight492.36 g/mol
Exact Mass492.16
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(CCSC)c(N)c2/C=N/C)cc1F
InChIInChI=1S/C25H23BF2N4O2S/c1-30-12-18-16(6-5-14(22(18)29)7-9-35-2)15-10-20(27)19(21(28)11-15)13-32-24(33)17-4-3-8-31-23(17)25(32,26)34/h3-6,8,10-12,34H,7,9,13,29H2,1-2H3/b30-12+
InChIKeyLDGOXRKIZFJBMT-PNQUVVCRSA-N
XLogP3.49
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166076556?
The IUPAC name of CID 166076556 (CID 166076556) is not available.
What is the SMILES notation for CID 166076556?
The canonical SMILES for CID 166076556 is [B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(CCSC)c(N)c2/C=N/C)cc1F.
What is the InChIKey of CID 166076556?
The InChIKey is LDGOXRKIZFJBMT-PNQUVVCRSA-N. The full InChI is InChI=1S/C25H23BF2N4O2S/c1-30-12-18-16(6-5-14(22(18)29)7-9-35-2)15-10-20(27)19(21(28)11-15)13-32-24(33)17-4-3-8-31-23(17)25(32,26)34/h3-6,8,10-12,34H,7,9,13,29H2,1-2H3/b30-12+.
What are the key properties of CID 166076556?
CID 166076556 has a molecular weight of 492.36 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076556 is sourced from PubChem (CID 166076556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).