3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide

C14H16N2OS — CID 114157051

IUPAC3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)=CCNC(=O)c1sc2ccccc2c1N
InChIInChI=1S/C14H16N2OS/c1-9(2)7-8-16-14(17)13-12(15)10-5-3-4-6-11(10)18-13/h3-7H,8,15H2,1-2H3,(H,16,17)
InChIKeyIQBRUDLAVHCVDN-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.18
Rot. Bonds3

About 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide

3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide (PubChem CID 114157051) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide
PubChem CID114157051
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)=CCNC(=O)c1sc2ccccc2c1N
InChIInChI=1S/C14H16N2OS/c1-9(2)7-8-16-14(17)13-12(15)10-5-3-4-6-11(10)18-13/h3-7H,8,15H2,1-2H3,(H,16,17)
InChIKeyIQBRUDLAVHCVDN-UHFFFAOYSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-1-benzothiophen-2-yl)ethanone
CID 3434239
3-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-benzothiophene-2-carboxamide
CID 115366277
3-amino-N-[2-(tert-butylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 115357356
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 114469852
3-amino-N-(pyridazin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 106898044
3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-1-benzothiophene-2-carboxamide
CID 106050602
3-amino-N-[(2-methylcyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 107421061
3-amino-N-pyridin-4-yl-1-benzothiophene-2-carboxamide
CID 71905421
3-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 79267136
3-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 106106547
3-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106358008
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide (CID 114157051) is 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide is CC(C)=CCNC(=O)c1sc2ccccc2c1N.
What is the InChIKey of 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide?
The InChIKey is IQBRUDLAVHCVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9(2)7-8-16-14(17)13-12(15)10-5-3-4-6-11(10)18-13/h3-7H,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide?
3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-methylbut-2-enyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114157051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).