N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide

C12H13N3O3S — CID 73333212

IUPACN-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCc1ccc(C(=O)NO)s1
InChIInChI=1S/C12H13N3O3S/c1-15-6-2-3-9(15)11(16)13-7-8-4-5-10(19-8)12(17)14-18/h2-6,18H,7H2,1H3,(H,13,16)(H,14,17)
InChIKeyHARZCYIDFDWVOI-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.14
Rot. Bonds4

About N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide

N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 73333212) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide
PubChem CID73333212
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCc1ccc(C(=O)NO)s1
InChIInChI=1S/C12H13N3O3S/c1-15-6-2-3-9(15)11(16)13-7-8-4-5-10(19-8)12(17)14-18/h2-6,18H,7H2,1H3,(H,13,16)(H,14,17)
InChIKeyHARZCYIDFDWVOI-UHFFFAOYSA-N
XLogP1.14
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.14
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 N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide (CID 73333212) is N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NCc1ccc(C(=O)NO)s1.
What is the InChIKey of N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is HARZCYIDFDWVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15-6-2-3-9(15)11(16)13-7-8-4-5-10(19-8)12(17)14-18/h2-6,18H,7H2,1H3,(H,13,16)(H,14,17).
What are the key properties of N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide?
N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 279.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(hydroxycarbamoyl)thiophen-2-yl]methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 73333212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).