methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate

C14H12BF2NO3S — CID 44633551

IUPACmethyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2cccs2)c(B(F)F)c1
InChIInChI=1S/C14H12BF2NO3S/c1-21-14(20)9-4-5-12(11(7-9)15(16)17)18-13(19)8-10-3-2-6-22-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyMTOCHKCKVRDNHL-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.35
Rot. Bonds5

About methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate

methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 44633551) has the molecular formula C14H12BF2NO3S and a molecular weight of 323.13 g/mol. Its IUPAC name is methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID44633551
Molecular FormulaC14H12BF2NO3S
Molecular Weight323.13 g/mol
Exact Mass323.06
IUPAC Namemethyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2cccs2)c(B(F)F)c1
InChIInChI=1S/C14H12BF2NO3S/c1-21-14(20)9-4-5-12(11(7-9)15(16)17)18-13(19)8-10-3-2-6-22-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyMTOCHKCKVRDNHL-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 17415993
4-methoxy-3-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63742917
methyl 4-[[2-[(2-thiophen-2-ylacetyl)amino]acetyl]amino]benzoate
CID 112999942
3-methyl-N-propan-2-yl-4-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 86821541
N-(2-acetamidophenyl)-2-thiophen-2-ylacetamide
CID 1363852
N-(2-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylacetamide
CID 18139931
4-methoxy-N-[3-methyl-4-[(2-thiophen-2-ylacetyl)amino]phenyl]benzamide
CID 17358957
methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate
CID 30515195
N-(2-hydroxyphenyl)-2-thiophen-2-ylacetamide
CID 837925
5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
N-(4-amino-2-chlorophenyl)-2-thiophen-2-ylacetamide
CID 16783810
N-[2,5-diethoxy-4-[(2-thiophen-2-ylacetyl)amino]phenyl]-4-methoxybenzamide
CID 1441376

Frequently Asked Questions

What is the IUPAC name of methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate (CID 44633551) is methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2cccs2)c(B(F)F)c1.
What is the InChIKey of methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is MTOCHKCKVRDNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF2NO3S/c1-21-14(20)9-4-5-12(11(7-9)15(16)17)18-13(19)8-10-3-2-6-22-10/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate?
methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 323.13 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 44633551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).