[4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid

C18H16BNO3S — CID 158300195

IUPAC[4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid
SMILESCc1cccc(NC(=O)c2ccc(-c3ccc(B(O)O)cc3)s2)c1
InChIInChI=1S/C18H16BNO3S/c1-12-3-2-4-15(11-12)20-18(21)17-10-9-16(24-17)13-5-7-14(8-6-13)19(22)23/h2-11,22-23H,1H3,(H,20,21)
InChIKeyBXAJGSYYSIJQLK-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.66
Rot. Bonds4

About [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid

[4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid (PubChem CID 158300195) has the molecular formula C18H16BNO3S and a molecular weight of 337.21 g/mol. Its IUPAC name is [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid
PubChem CID158300195
Molecular FormulaC18H16BNO3S
Molecular Weight337.21 g/mol
Exact Mass337.09
IUPAC Name[4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid
SMILESCc1cccc(NC(=O)c2ccc(-c3ccc(B(O)O)cc3)s2)c1
InChIInChI=1S/C18H16BNO3S/c1-12-3-2-4-15(11-12)20-18(21)17-10-9-16(24-17)13-5-7-14(8-6-13)19(22)23/h2-11,22-23H,1H3,(H,20,21)
InChIKeyBXAJGSYYSIJQLK-UHFFFAOYSA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-methylphenyl)thiophene-2-carboxamide
CID 4732571
3-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906875
N,5-diphenylthiophene-2-carboxamide
CID 3746437
N-[3-(dimethylcarbamoyl)phenyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 30378979
5-(4-bromophenyl)-N-(4-methyl-3-sulfamoylphenyl)thiophene-2-carboxamide
CID 38736935
N-(3-methylphenyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17011506
2-N,5-N-bis(3-bromophenyl)thiophene-2,5-dicarboxamide
CID 23881595
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
N-[3-(diethylcarbamoyl)phenyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 55368088
2,5-dimethyl-N-(3-methylphenyl)benzamide
CID 925357
N-(3-methylphenyl)acetamide
CID 10843
N-(3-methylphenyl)-4-(4-methylphenyl)thiadiazole-5-carboxamide
CID 100748644

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid (CID 158300195) is [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid is Cc1cccc(NC(=O)c2ccc(-c3ccc(B(O)O)cc3)s2)c1.
What is the InChIKey of [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid?
The InChIKey is BXAJGSYYSIJQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BNO3S/c1-12-3-2-4-15(11-12)20-18(21)17-10-9-16(24-17)13-5-7-14(8-6-13)19(22)23/h2-11,22-23H,1H3,(H,20,21).
What are the key properties of [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid?
[4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid has a molecular weight of 337.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]phenyl]boronic acid is sourced from PubChem (CID 158300195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).