CID 89121667

C6H8BN3O2S — CID 89121667

IUPAC—
SMILES[B]Sc1n[nH]c(N)c1C(=O)OCC
InChIInChI=1S/C6H8BN3O2S/c1-2-12-6(11)3-4(8)9-10-5(3)13-7/h2H2,1H3,(H3,8,9,10)
InChIKeyCNZAHOLDYNHDJB-UHFFFAOYSA-N
MW197.03 g/mol
LogP0.34
Rot. Bonds3

About CID 89121667

CID 89121667 (PubChem CID 89121667) has the molecular formula C6H8BN3O2S and a molecular weight of 197.03 g/mol.

Molecular Properties

Compound NameCID 89121667
PubChem CID89121667
Molecular FormulaC6H8BN3O2S
Molecular Weight197.03 g/mol
Exact Mass197.04
IUPAC Name—
SMILES[B]Sc1n[nH]c(N)c1C(=O)OCC
InChIInChI=1S/C6H8BN3O2S/c1-2-12-6(11)3-4(8)9-10-5(3)13-7/h2H2,1H3,(H3,8,9,10)
InChIKeyCNZAHOLDYNHDJB-UHFFFAOYSA-N
XLogP0.34
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.03
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-diamino-1H-pyrazole-4-carboxylate
CID 4126248
ethyl 5-amino-3-(ethylamino)-1H-pyrazole-4-carboxylate
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ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 2315464
ethyl 3-amino-5-ethyl-1H-pyrazole-4-carboxylate
CID 15186424
ethyl 5-hydrazinyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate;hydrochloride
CID 91666122
ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 71608134
4-O-ethyl 5-O-methyl 3-methyl-6-oxo-1H-pyridazine-4,5-dicarboxylate
CID 10657654
methyl 5-amino-3-(diethylamino)-1H-pyrazole-4-carboxylate
CID 102808371
4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid
CID 165455578
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
ethyl 3-methyl-5-oxo-1,2-dihydropyrazole-4-carboxylate
CID 11389644

Frequently Asked Questions

What is the IUPAC name of CID 89121667?
The IUPAC name of CID 89121667 (CID 89121667) is not available.
What is the SMILES notation for CID 89121667?
The canonical SMILES for CID 89121667 is [B]Sc1n[nH]c(N)c1C(=O)OCC.
What is the InChIKey of CID 89121667?
The InChIKey is CNZAHOLDYNHDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BN3O2S/c1-2-12-6(11)3-4(8)9-10-5(3)13-7/h2H2,1H3,(H3,8,9,10).
What are the key properties of CID 89121667?
CID 89121667 has a molecular weight of 197.03 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89121667 is sourced from PubChem (CID 89121667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).