N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C20H18N2O3S — CID 87384206

IUPACN-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NO)c1ccc(C(NC(=O)c2cc3ccccc3s2)C2CC2)cc1
InChIInChI=1S/C20H18N2O3S/c23-19(22-25)14-9-7-13(8-10-14)18(12-5-6-12)21-20(24)17-11-15-3-1-2-4-16(15)26-17/h1-4,7-12,18,25H,5-6H2,(H,21,24)(H,22,23)
InChIKeyKKMYLAURAKVDPU-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.90
Rot. Bonds5

About N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 87384206) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID87384206
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC NameN-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NO)c1ccc(C(NC(=O)c2cc3ccccc3s2)C2CC2)cc1
InChIInChI=1S/C20H18N2O3S/c23-19(22-25)14-9-7-13(8-10-14)18(12-5-6-12)21-20(24)17-11-15-3-1-2-4-16(15)26-17/h1-4,7-12,18,25H,5-6H2,(H,21,24)(H,22,23)
InChIKeyKKMYLAURAKVDPU-UHFFFAOYSA-N
XLogP3.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 87384206) is N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is O=C(NO)c1ccc(C(NC(=O)c2cc3ccccc3s2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KKMYLAURAKVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-19(22-25)14-9-7-13(8-10-14)18(12-5-6-12)21-20(24)17-11-15-3-1-2-4-16(15)26-17/h1-4,7-12,18,25H,5-6H2,(H,21,24)(H,22,23).
What are the key properties of N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 87384206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).