N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C11H12N4OS — CID 79211747

IUPACN-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILES[N-]=[N+]=NCCNC(=O)C1CSc2ccccc21
InChIInChI=1S/C11H12N4OS/c12-15-14-6-5-13-11(16)9-7-17-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,13,16)
InChIKeyUGEGOPFLXUMFEY-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.30
Rot. Bonds4

About N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79211747) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79211747
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameN-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILES[N-]=[N+]=NCCNC(=O)C1CSc2ccccc21
InChIInChI=1S/C11H12N4OS/c12-15-14-6-5-13-11(16)9-7-17-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,13,16)
InChIKeyUGEGOPFLXUMFEY-UHFFFAOYSA-N
XLogP2.30
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929
6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid
CID 79212244
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 115362476
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211894
N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261

Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79211747) is N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is [N-]=[N+]=NCCNC(=O)C1CSc2ccccc21.
What is the InChIKey of N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is UGEGOPFLXUMFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c12-15-14-6-5-13-11(16)9-7-17-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,13,16).
What are the key properties of N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 248.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79211747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).