CID 87420259

C18H16BN2O3S3 — CID 87420259

IUPAC—
SMILESCN(c1cccc2c1[B]C(C1=NCC(CC=O)S1)=C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H16BN2O3S3/c1-21(27(23,24)16-6-3-9-25-16)15-5-2-4-12-10-14(19-17(12)15)18-20-11-13(26-18)7-8-22/h2-6,8-10,13H,7,11H2,1H3
InChIKeyOLFHXDMXCCWQFF-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.36
Rot. Bonds6

About CID 87420259

CID 87420259 (PubChem CID 87420259) has the molecular formula C18H16BN2O3S3 and a molecular weight of 415.35 g/mol.

Molecular Properties

Compound NameCID 87420259
PubChem CID87420259
Molecular FormulaC18H16BN2O3S3
Molecular Weight415.35 g/mol
Exact Mass415.04
IUPAC Name—
SMILESCN(c1cccc2c1[B]C(C1=NCC(CC=O)S1)=C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H16BN2O3S3/c1-21(27(23,24)16-6-3-9-25-16)15-5-2-4-12-10-14(19-17(12)15)18-20-11-13(26-18)7-8-22/h2-6,8-10,13H,7,11H2,1H3
InChIKeyOLFHXDMXCCWQFF-UHFFFAOYSA-N
XLogP2.36
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[4-methyl-2-[5-(2-oxoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 89040216
N-[2-[5-(2-hydroxyethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 57476293
ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
CID 57476282
ethyl 2-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
CID 59136158
N-[2-(5-cyano-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59135830
N-methoxy-N-methyl-2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide
CID 89040237
N-methyl-N-[2-[5-(2-oxoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-1,3-thiazole-2-sulfonamide
CID 89068793
N-methyl-N-[2-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5-dihydro-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide
CID 70883687
N-methyl-N-[2-[5-(2-thiomorpholin-4-ylethyl)-4,5-dihydro-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide
CID 70883635
methyl 2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 57476138
N-methyl-N-[2-[5-(sulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]thiophene-2-sulfonamide
CID 89145829
N-[2-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 70860890

Frequently Asked Questions

What is the IUPAC name of CID 87420259?
The IUPAC name of CID 87420259 (CID 87420259) is not available.
What is the SMILES notation for CID 87420259?
The canonical SMILES for CID 87420259 is CN(c1cccc2c1[B]C(C1=NCC(CC=O)S1)=C2)S(=O)(=O)c1cccs1.
What is the InChIKey of CID 87420259?
The InChIKey is OLFHXDMXCCWQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN2O3S3/c1-21(27(23,24)16-6-3-9-25-16)15-5-2-4-12-10-14(19-17(12)15)18-20-11-13(26-18)7-8-22/h2-6,8-10,13H,7,11H2,1H3.
What are the key properties of CID 87420259?
CID 87420259 has a molecular weight of 415.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87420259 is sourced from PubChem (CID 87420259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).