CID 169205887

C14H14BClIN3O2S — CID 169205887

IUPAC—
SMILES[B]C(C)(C)Nc1cc(-c2cc(C(=O)OC)n(SI)c2)c(Cl)cn1
InChIInChI=1S/C14H14BClIN3O2S/c1-14(2,15)19-12-5-9(10(16)6-18-12)8-4-11(13(21)22-3)20(7-8)23-17/h4-7H,1-3H3,(H,18,19)
InChIKeyYBKNSMWXNQDOGH-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.15
Rot. Bonds5

About CID 169205887

CID 169205887 (PubChem CID 169205887) has the molecular formula C14H14BClIN3O2S and a molecular weight of 461.52 g/mol.

Molecular Properties

Compound NameCID 169205887
PubChem CID169205887
Molecular FormulaC14H14BClIN3O2S
Molecular Weight461.52 g/mol
Exact Mass460.96
IUPAC Name—
SMILES[B]C(C)(C)Nc1cc(-c2cc(C(=O)OC)n(SI)c2)c(Cl)cn1
InChIInChI=1S/C14H14BClIN3O2S/c1-14(2,15)19-12-5-9(10(16)6-18-12)8-4-11(13(21)22-3)20(7-8)23-17/h4-7H,1-3H3,(H,18,19)
InChIKeyYBKNSMWXNQDOGH-UHFFFAOYSA-N
XLogP4.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,5-dichloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
CID 178056985
methyl 4-(2-amino-5-chloropyrimidin-4-yl)-1-iodosulfanylpyrrole-2-carboxylate
CID 178056988
methyl 4-[5-chloro-2-(methylamino)-4-pyridinyl]-1-(2,4,6-trimethylphenyl)sulfanylpyrrole-2-carboxylate
CID 143141620
methyl 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 176610453
methyl 1-iodosulfanyl-4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate
CID 135139408
CID 169205966
CID 169205966
4-(2-chloro-5-methyl-4-pyridinyl)-2-methoxycarbonylpyrrole-1-carboxylic acid
CID 129116628
methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate
CID 58158937
5-chloro-2-(3-methylpentan-3-ylamino)pyridine-4-carboxylic acid
CID 106329975
5-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 114920020
methyl 7-chloro-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 84690112
methyl 4-chloro-6-oxo-1-pyrazin-2-ylpyridine-3-carboxylate
CID 102580034

Frequently Asked Questions

What is the IUPAC name of CID 169205887?
The IUPAC name of CID 169205887 (CID 169205887) is not available.
What is the SMILES notation for CID 169205887?
The canonical SMILES for CID 169205887 is [B]C(C)(C)Nc1cc(-c2cc(C(=O)OC)n(SI)c2)c(Cl)cn1.
What is the InChIKey of CID 169205887?
The InChIKey is YBKNSMWXNQDOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BClIN3O2S/c1-14(2,15)19-12-5-9(10(16)6-18-12)8-4-11(13(21)22-3)20(7-8)23-17/h4-7H,1-3H3,(H,18,19).
What are the key properties of CID 169205887?
CID 169205887 has a molecular weight of 461.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169205887 is sourced from PubChem (CID 169205887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).