3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide

C14H16N2OS — CID 113480669

IUPAC3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide
SMILESC=CC(C)NC(=O)c1sc2cc(C)ccc2c1N
InChIInChI=1S/C14H16N2OS/c1-4-9(3)16-14(17)13-12(15)10-6-5-8(2)7-11(10)18-13/h4-7,9H,1,15H2,2-3H3,(H,16,17)
InChIKeyHTOLQBKFRZDAFX-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.10
Rot. Bonds3

About 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide

3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 113480669) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID113480669
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide
SMILESC=CC(C)NC(=O)c1sc2cc(C)ccc2c1N
InChIInChI=1S/C14H16N2OS/c1-4-9(3)16-14(17)13-12(15)10-6-5-8(2)7-11(10)18-13/h4-7,9H,1,15H2,2-3H3,(H,16,17)
InChIKeyHTOLQBKFRZDAFX-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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

Benzothienopyrimidinone deriv., 9
CID 135927906
3-Amino-1-benzothiophene-2-carboxamide
CID 821974
2-amino-5-benzyl-N-cyclohexylthiophene-3-carboxamide
CID 53383652
4-[4-Amino-5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 168276830
2-amino-N-butyl-5-phenylthiophene-3-carboxamide
CID 53383638
3-amino-N-(2-cyclohex-1-en-1-ylethyl)-5-(piperidin-1-ylsulfonyl)-1-benzothiophene-2-carboxamide
CID 4253421
3-amino-N-(3-methylbutyl)-5-(piperidin-1-ylsulfonyl)-1-benzothiophene-2-carboxamide
CID 4285108
3-amino-N-(4-methylbenzyl)-5-(piperidin-1-ylsulfonyl)-1-benzothiophene-2-carboxamide
CID 4285110
(3-amino-1-benzothiophen-2-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104961428
2-[(3-Butyl-4-oxo-3,4-dihydro[1]benzothieno[3,2-D]pyrimidin-2-YL)sulfanyl]-N-(4-methylbenzyl)acetamide
CID 4208326
2-amino-N-octyl-5-phenylthiophene-3-carboxamide
CID 134143695
9-fluoro-1-(2-methylallyl)-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512424

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide (CID 113480669) is 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide is C=CC(C)NC(=O)c1sc2cc(C)ccc2c1N.
What is the InChIKey of 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is HTOLQBKFRZDAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-4-9(3)16-14(17)13-12(15)10-6-5-8(2)7-11(10)18-13/h4-7,9H,1,15H2,2-3H3,(H,16,17).
What are the key properties of 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-but-3-en-2-yl-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 113480669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).