3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide

C14H14N2O2S — CID 114420596

IUPAC3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide
SMILESC#CC(C)NC(=O)c1sc2cc(OC)ccc2c1N
InChIInChI=1S/C14H14N2O2S/c1-4-8(2)16-14(17)13-12(15)10-6-5-9(18-3)7-11(10)19-13/h1,5-8H,15H2,2-3H3,(H,16,17)
InChIKeyHZFBBOVZUPWTJM-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.24
Rot. Bonds3

About 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide

3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 114420596) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID114420596
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide
SMILESC#CC(C)NC(=O)c1sc2cc(OC)ccc2c1N
InChIInChI=1S/C14H14N2O2S/c1-4-8(2)16-14(17)13-12(15)10-6-5-9(18-3)7-11(10)19-13/h1,5-8H,15H2,2-3H3,(H,16,17)
InChIKeyHZFBBOVZUPWTJM-UHFFFAOYSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1-cyclopropylethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81309556
3-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 81301247
3-amino-N-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81301246
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
3-amino-6-methoxy-N-(3-methoxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 81301548
3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 114420593
3-amino-N-but-3-yn-2-yl-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 114420605
3-amino-6-methoxy-N-(1-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 81301403
3-amino-N-(cyclopentylmethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81300971
N-but-3-yn-2-yl-2,5-dimethoxybenzamide
CID 114389664
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 81300326
3-amino-6-methoxy-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 81302164

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide (CID 114420596) is 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide is C#CC(C)NC(=O)c1sc2cc(OC)ccc2c1N.
What is the InChIKey of 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is HZFBBOVZUPWTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-4-8(2)16-14(17)13-12(15)10-6-5-9(18-3)7-11(10)19-13/h1,5-8H,15H2,2-3H3,(H,16,17).
What are the key properties of 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide?
3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-but-3-yn-2-yl-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114420596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).