CID 89036654

C18H18BNO3S — CID 89036654

IUPAC—
SMILES[B]c1c(C(OC(C)(C)C)C(=O)OC)sc2ccc3ncccc3c12
InChIInChI=1S/C18H18BNO3S/c1-18(2,3)23-15(17(21)22-4)16-14(19)13-10-6-5-9-20-11(10)7-8-12(13)24-16/h5-9,15H,1-4H3
InChIKeyINETVLIRBDXAAJ-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.27
Rot. Bonds3

About CID 89036654

CID 89036654 (PubChem CID 89036654) has the molecular formula C18H18BNO3S and a molecular weight of 339.23 g/mol.

Molecular Properties

Compound NameCID 89036654
PubChem CID89036654
Molecular FormulaC18H18BNO3S
Molecular Weight339.23 g/mol
Exact Mass339.11
IUPAC Name—
SMILES[B]c1c(C(OC(C)(C)C)C(=O)OC)sc2ccc3ncccc3c12
InChIInChI=1S/C18H18BNO3S/c1-18(2,3)23-15(17(21)22-4)16-14(19)13-10-6-5-9-20-11(10)7-8-12(13)24-16/h5-9,15H,1-4H3
InChIKeyINETVLIRBDXAAJ-UHFFFAOYSA-N
XLogP3.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-chromen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[1-(3,4-dihydro-2H-chromen-6-yl)thieno[3,2-f]quinolin-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-(1-bromothieno[3,2-f]quinolin-2-yl)-2-hydroxyacetate;methyl 2-(1-bromothieno[3,2-f]quinolin-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[1-(3,4-dihydro-2H-chromen-6-yl)thieno[3,2-f]quinolin-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 160750358
CID 89036710
CID 89036710
ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
CID 153469247
methyl 5-fluoroquinoline-6-carboxylate
CID 118665149
methyl benzo[f]quinoline-7-carboxylate
CID 141374435
methyl 2,3-dihydroxy-3-quinolin-6-ylpropanoate
CID 171864271
methyl (2S)-2-amino-2-quinolin-4-ylacetate;hydrochloride
CID 171217015
methyl 3-hydroxy-2-(quinoline-5-carbonylamino)propanoate
CID 43422482
(3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one
CID 58427085
1-[amino(propyl)amino]thieno[3,2-f]quinoline-2-carbaldehyde
CID 118975129
methyl 2-(3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70912009
5,6-bis(tert-butylsulfanyl)quinoline
CID 102461785

Frequently Asked Questions

What is the IUPAC name of CID 89036654?
The IUPAC name of CID 89036654 (CID 89036654) is not available.
What is the SMILES notation for CID 89036654?
The canonical SMILES for CID 89036654 is [B]c1c(C(OC(C)(C)C)C(=O)OC)sc2ccc3ncccc3c12.
What is the InChIKey of CID 89036654?
The InChIKey is INETVLIRBDXAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO3S/c1-18(2,3)23-15(17(21)22-4)16-14(19)13-10-6-5-9-20-11(10)7-8-12(13)24-16/h5-9,15H,1-4H3.
What are the key properties of CID 89036654?
CID 89036654 has a molecular weight of 339.23 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89036654 is sourced from PubChem (CID 89036654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).