N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide

C15H21N3O2S — CID 79212255

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCC(C)N(CCC(N)=NO)C(=O)C1CSc2ccccc21
InChIInChI=1S/C15H21N3O2S/c1-10(2)18(8-7-14(16)17-20)15(19)12-9-21-13-6-4-3-5-11(12)13/h3-6,10,12,20H,7-9H2,1-2H3,(H2,16,17)
InChIKeyQXMBZCFPWCEPMU-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.25
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79212255) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79212255
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCC(C)N(CCC(N)=NO)C(=O)C1CSc2ccccc21
InChIInChI=1S/C15H21N3O2S/c1-10(2)18(8-7-14(16)17-20)15(19)12-9-21-13-6-4-3-5-11(12)13/h3-6,10,12,20H,7-9H2,1-2H3,(H2,16,17)
InChIKeyQXMBZCFPWCEPMU-UHFFFAOYSA-N
XLogP2.25
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79212255) is N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide is CC(C)N(CCC(N)=NO)C(=O)C1CSc2ccccc21.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is QXMBZCFPWCEPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10(2)18(8-7-14(16)17-20)15(19)12-9-21-13-6-4-3-5-11(12)13/h3-6,10,12,20H,7-9H2,1-2H3,(H2,16,17).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79212255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).