[4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid

C14H14N2O4S — CID 87545623

IUPAC[4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid
SMILESO=C(NO)c1ccc(CN(Cc2ccsc2)C(=O)O)cc1
InChIInChI=1S/C14H14N2O4S/c17-13(15-20)12-3-1-10(2-4-12)7-16(14(18)19)8-11-5-6-21-9-11/h1-6,9,20H,7-8H2,(H,15,17)(H,18,19)
InChIKeyWTWXXVJAHMHDGH-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.55
Rot. Bonds5

About [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid

[4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid (PubChem CID 87545623) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid
PubChem CID87545623
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name[4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid
SMILESO=C(NO)c1ccc(CN(Cc2ccsc2)C(=O)O)cc1
InChIInChI=1S/C14H14N2O4S/c17-13(15-20)12-3-1-10(2-4-12)7-16(14(18)19)8-11-5-6-21-9-11/h1-6,9,20H,7-8H2,(H,15,17)(H,18,19)
InChIKeyWTWXXVJAHMHDGH-UHFFFAOYSA-N
XLogP2.55
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

[4-(hydroxycarbamoyl)phenyl]methyl-[(3,4,5-trimethoxyphenyl)methyl]carbamic acid
CID 87545769
[4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid
CID 87545330
4-[(dimethylamino)methyl]-N-thiophen-3-ylbenzamide
CID 142775988
N-hydroxy-4-[[(2-phenylacetyl)-(2-phenylethyl)amino]methyl]benzamide
CID 147494656
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
4-[[butyl(pentanoyl)amino]methyl]-N-hydroxybenzamide
CID 169452194
4-[[methyl(thiophen-3-ylmethyl)sulfamoyl]methyl]benzoic acid
CID 43528166
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]azanium
CID 9125100
[4-(hydroxycarbamoyl)phenyl]methylcarbamic acid
CID 87544855
N,N-dimethyl-4-(thiophen-3-ylmethylamino)benzamide
CID 43681971
N-cyclopropyl-4-[[methyl(3-thiophen-3-ylpropanoyl)amino]methyl]benzamide
CID 38397536
4-[[ethyl(1-thiophen-3-ylpropan-2-yl)amino]methyl]benzoic acid
CID 122033177

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid?
The IUPAC name of [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid (CID 87545623) is [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid.
What is the SMILES notation for [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid?
The canonical SMILES for [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid is O=C(NO)c1ccc(CN(Cc2ccsc2)C(=O)O)cc1.
What is the InChIKey of [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid?
The InChIKey is WTWXXVJAHMHDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-13(15-20)12-3-1-10(2-4-12)7-16(14(18)19)8-11-5-6-21-9-11/h1-6,9,20H,7-8H2,(H,15,17)(H,18,19).
What are the key properties of [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid?
[4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid has a molecular weight of 306.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxycarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)carbamic acid is sourced from PubChem (CID 87545623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).