CID 174040705

C23H20BN7OS2 — CID 174040705

IUPAC—
SMILES[B]C(S)(S)n1cc2cc(-n3nc4ccc(NCC)nc4c(-c4ccc(C)nc4)c3=O)ccc2n1
InChIInChI=1S/C23H20BN7OS2/c1-3-25-19-9-8-18-21(27-19)20(14-5-4-13(2)26-11-14)22(32)31(29-18)16-6-7-17-15(10-16)12-30(28-17)23(24,33)34/h4-12,33-34H,3H2,1-2H3,(H,25,27)
InChIKeyBXWSXJPUCPLSPJ-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.53
Rot. Bonds5

About CID 174040705

CID 174040705 (PubChem CID 174040705) has the molecular formula C23H20BN7OS2 and a molecular weight of 485.41 g/mol.

Molecular Properties

Compound NameCID 174040705
PubChem CID174040705
Molecular FormulaC23H20BN7OS2
Molecular Weight485.41 g/mol
Exact Mass485.13
IUPAC Name—
SMILES[B]C(S)(S)n1cc2cc(-n3nc4ccc(NCC)nc4c(-c4ccc(C)nc4)c3=O)ccc2n1
InChIInChI=1S/C23H20BN7OS2/c1-3-25-19-9-8-18-21(27-19)20(14-5-4-13(2)26-11-14)22(32)31(29-18)16-6-7-17-15(10-16)12-30(28-17)23(24,33)34/h4-12,33-34H,3H2,1-2H3,(H,25,27)
InChIKeyBXWSXJPUCPLSPJ-UHFFFAOYSA-N
XLogP3.53
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174040705?
The IUPAC name of CID 174040705 (CID 174040705) is not available.
What is the SMILES notation for CID 174040705?
The canonical SMILES for CID 174040705 is [B]C(S)(S)n1cc2cc(-n3nc4ccc(NCC)nc4c(-c4ccc(C)nc4)c3=O)ccc2n1.
What is the InChIKey of CID 174040705?
The InChIKey is BXWSXJPUCPLSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BN7OS2/c1-3-25-19-9-8-18-21(27-19)20(14-5-4-13(2)26-11-14)22(32)31(29-18)16-6-7-17-15(10-16)12-30(28-17)23(24,33)34/h4-12,33-34H,3H2,1-2H3,(H,25,27).
What are the key properties of CID 174040705?
CID 174040705 has a molecular weight of 485.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040705 is sourced from PubChem (CID 174040705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).