6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide

C19H19FN2O3S — CID 87748658

IUPAC6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(NO)c1cc2ccc(CN(CCO)Cc3ccccc3)c(F)c2s1
InChIInChI=1S/C19H19FN2O3S/c20-17-15(7-6-14-10-16(19(24)21-25)26-18(14)17)12-22(8-9-23)11-13-4-2-1-3-5-13/h1-7,10,23,25H,8-9,11-12H2,(H,21,24)
InChIKeyMTVMQJCMDDGNBM-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.15
Rot. Bonds7

About 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide

6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide (PubChem CID 87748658) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide
PubChem CID87748658
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(NO)c1cc2ccc(CN(CCO)Cc3ccccc3)c(F)c2s1
InChIInChI=1S/C19H19FN2O3S/c20-17-15(7-6-14-10-16(19(24)21-25)26-18(14)17)12-22(8-9-23)11-13-4-2-1-3-5-13/h1-7,10,23,25H,8-9,11-12H2,(H,21,24)
InChIKeyMTVMQJCMDDGNBM-UHFFFAOYSA-N
XLogP3.15
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide (CID 87748658) is 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide is O=C(NO)c1cc2ccc(CN(CCO)Cc3ccccc3)c(F)c2s1.
What is the InChIKey of 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide?
The InChIKey is MTVMQJCMDDGNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-17-15(7-6-14-10-16(19(24)21-25)26-18(14)17)12-22(8-9-23)11-13-4-2-1-3-5-13/h1-7,10,23,25H,8-9,11-12H2,(H,21,24).
What are the key properties of 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide?
6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[benzyl(2-hydroxyethyl)amino]methyl]-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 87748658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).