CID 174089087

C23H14BNO2S — CID 174089087

IUPAC—
SMILES[B]c1ccc2c(c1)C(=O)/C(=C/C=C1\Sc3c(ccc4ccccc34)N1C)C2=O
InChIInChI=1S/C23H14BNO2S/c1-25-19-10-6-13-4-2-3-5-15(13)23(19)28-20(25)11-9-17-21(26)16-8-7-14(24)12-18(16)22(17)27/h2-12H,1H3/b17-9+,20-11-
InChIKeyDCTXXKZWKXNYPJ-RXNQZRMKSA-N
MW379.25 g/mol
LogP4.02
Rot. Bonds1

About CID 174089087

CID 174089087 (PubChem CID 174089087) has the molecular formula C23H14BNO2S and a molecular weight of 379.25 g/mol.

Molecular Properties

Compound NameCID 174089087
PubChem CID174089087
Molecular FormulaC23H14BNO2S
Molecular Weight379.25 g/mol
Exact Mass379.08
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(=O)/C(=C/C=C1\Sc3c(ccc4ccccc34)N1C)C2=O
InChIInChI=1S/C23H14BNO2S/c1-25-19-10-6-13-4-2-3-5-15(13)23(19)28-20(25)11-9-17-21(26)16-8-7-14(24)12-18(16)22(17)27/h2-12H,1H3/b17-9+,20-11-
InChIKeyDCTXXKZWKXNYPJ-RXNQZRMKSA-N
XLogP4.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174089087?
The IUPAC name of CID 174089087 (CID 174089087) is not available.
What is the SMILES notation for CID 174089087?
The canonical SMILES for CID 174089087 is [B]c1ccc2c(c1)C(=O)/C(=C/C=C1\Sc3c(ccc4ccccc34)N1C)C2=O.
What is the InChIKey of CID 174089087?
The InChIKey is DCTXXKZWKXNYPJ-RXNQZRMKSA-N. The full InChI is InChI=1S/C23H14BNO2S/c1-25-19-10-6-13-4-2-3-5-15(13)23(19)28-20(25)11-9-17-21(26)16-8-7-14(24)12-18(16)22(17)27/h2-12H,1H3/b17-9+,20-11-.
What are the key properties of CID 174089087?
CID 174089087 has a molecular weight of 379.25 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089087 is sourced from PubChem (CID 174089087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).