N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide

C18H15BN2O3S — CID 164628449

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide
SMILESCc1c(-c2ccccn2)csc1C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C18H15BN2O3S/c1-11-14(16-4-2-3-7-20-16)10-25-17(11)18(22)21-13-6-5-12-9-24-19(23)15(12)8-13/h2-8,10,23H,9H2,1H3,(H,21,22)
InChIKeyFCNYXSWSHVUVKQ-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.59
Rot. Bonds3

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide (PubChem CID 164628449) has the molecular formula C18H15BN2O3S and a molecular weight of 350.21 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide
PubChem CID164628449
Molecular FormulaC18H15BN2O3S
Molecular Weight350.21 g/mol
Exact Mass350.09
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide
SMILESCc1c(-c2ccccn2)csc1C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C18H15BN2O3S/c1-11-14(16-4-2-3-7-20-16)10-25-17(11)18(22)21-13-6-5-12-9-24-19(23)15(12)8-13/h2-8,10,23H,9H2,1H3,(H,21,22)
InChIKeyFCNYXSWSHVUVKQ-UHFFFAOYSA-N
XLogP2.59
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide (CID 164628449) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide is Cc1c(-c2ccccn2)csc1C(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide?
The InChIKey is FCNYXSWSHVUVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BN2O3S/c1-11-14(16-4-2-3-7-20-16)10-25-17(11)18(22)21-13-6-5-12-9-24-19(23)15(12)8-13/h2-8,10,23H,9H2,1H3,(H,21,22).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide has a molecular weight of 350.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-methyl-4-pyridin-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 164628449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).