CID 87420192

C20H23BFN3O3S2 — CID 87420192

IUPAC—
SMILES[B]c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)c(F)c1
InChIInChI=1S/C20H23BFN3O3S2/c1-20(2,17(26)27)30-16-10-23-18(29-16)24-19(28)25(11-12-5-3-4-6-12)15-8-7-13(21)9-14(15)22/h7-10,12H,3-6,11H2,1-2H3,(H,26,27)(H,23,24,28)
InChIKeyMACPPVYJMSBDID-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.26
Rot. Bonds7

About CID 87420192

CID 87420192 (PubChem CID 87420192) has the molecular formula C20H23BFN3O3S2 and a molecular weight of 447.37 g/mol.

Molecular Properties

Compound NameCID 87420192
PubChem CID87420192
Molecular FormulaC20H23BFN3O3S2
Molecular Weight447.37 g/mol
Exact Mass447.13
IUPAC Name—
SMILES[B]c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)c(F)c1
InChIInChI=1S/C20H23BFN3O3S2/c1-20(2,17(26)27)30-16-10-23-18(29-16)24-19(28)25(11-12-5-3-4-6-12)15-8-7-13(21)9-14(15)22/h7-10,12H,3-6,11H2,1-2H3,(H,26,27)(H,23,24,28)
InChIKeyMACPPVYJMSBDID-UHFFFAOYSA-N
XLogP4.26
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 87420192?
The IUPAC name of CID 87420192 (CID 87420192) is not available.
What is the SMILES notation for CID 87420192?
The canonical SMILES for CID 87420192 is [B]c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)c(F)c1.
What is the InChIKey of CID 87420192?
The InChIKey is MACPPVYJMSBDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BFN3O3S2/c1-20(2,17(26)27)30-16-10-23-18(29-16)24-19(28)25(11-12-5-3-4-6-12)15-8-7-13(21)9-14(15)22/h7-10,12H,3-6,11H2,1-2H3,(H,26,27)(H,23,24,28).
What are the key properties of CID 87420192?
CID 87420192 has a molecular weight of 447.37 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87420192 is sourced from PubChem (CID 87420192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).