[2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid

C12H12BNO3S — CID 58689740

IUPAC[2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid
SMILESCc1ccsc1C(=O)Nc1ccccc1B(O)O
InChIInChI=1S/C12H12BNO3S/c1-8-6-7-18-11(8)12(15)14-10-5-3-2-4-9(10)13(16)17/h2-7,16-17H,1H3,(H,14,15)
InChIKeyIHFGOIBCJAWZAA-UHFFFAOYSA-N
MW261.11 g/mol
LogP0.99
Rot. Bonds3

About [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid

[2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid (PubChem CID 58689740) has the molecular formula C12H12BNO3S and a molecular weight of 261.11 g/mol. Its IUPAC name is [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid
PubChem CID58689740
Molecular FormulaC12H12BNO3S
Molecular Weight261.11 g/mol
Exact Mass261.06
IUPAC Name[2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid
SMILESCc1ccsc1C(=O)Nc1ccccc1B(O)O
InChIInChI=1S/C12H12BNO3S/c1-8-6-7-18-11(8)12(15)14-10-5-3-2-4-9(10)13(16)17/h2-7,16-17H,1H3,(H,14,15)
InChIKeyIHFGOIBCJAWZAA-UHFFFAOYSA-N
XLogP0.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 50.99
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

3-methyl-N-(2-methylphenyl)thiophene-2-carboxamide
CID 8714089
2-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 24708997
3-methyl-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 35728610
N-(2-ethylphenyl)-3-methylthiophene-2-carboxamide
CID 8839481
N-(2,3-dimethylphenyl)-3-methylthiophene-2-carboxamide
CID 7947060
N-(2-anilinophenyl)-3-methylthiophene-2-carboxamide
CID 112770069
N-(2-tert-butylphenyl)-3-methylthiophene-2-carboxamide
CID 26515720
N-[2-(chloromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 114298265
N-[2-(aminomethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 64894662
3-methyl-N-[2-(methylsulfinylmethyl)phenyl]thiophene-2-carboxamide
CID 86815311
N-(2-carbamothioyl-3-methylphenyl)-3-methylthiophene-2-carboxamide
CID 107805808
N-[2-(2,4-dichlorophenyl)phenyl]-3-methylthiophene-2-carboxamide
CID 58668681

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid?
The IUPAC name of [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid (CID 58689740) is [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid.
What is the SMILES notation for [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid?
The canonical SMILES for [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid is Cc1ccsc1C(=O)Nc1ccccc1B(O)O.
What is the InChIKey of [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid?
The InChIKey is IHFGOIBCJAWZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO3S/c1-8-6-7-18-11(8)12(15)14-10-5-3-2-4-9(10)13(16)17/h2-7,16-17H,1H3,(H,14,15).
What are the key properties of [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid?
[2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid has a molecular weight of 261.11 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid is sourced from PubChem (CID 58689740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).