1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen

C12H13NOS — CID 143033352

IUPAC1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen
SMILESC=C(N)c1ccc2sc(C(C)=O)cc2c1.[H][H]
InChIInChI=1S/C12H11NOS.H2/c1-7(13)9-3-4-11-10(5-9)6-12(15-11)8(2)14;/h3-6H,1,13H2,2H3;1H
InChIKeyGJPFAYSCLRPQFH-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.28
Rot. Bonds2

About 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen

1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen (PubChem CID 143033352) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen
PubChem CID143033352
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen
SMILESC=C(N)c1ccc2sc(C(C)=O)cc2c1.[H][H]
InChIInChI=1S/C12H11NOS.H2/c1-7(13)9-3-4-11-10(5-9)6-12(15-11)8(2)14;/h3-6H,1,13H2,2H3;1H
InChIKeyGJPFAYSCLRPQFH-UHFFFAOYSA-N
XLogP3.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-1-benzothiophen-2-yl)ethanone
CID 617837
N-methyl-5-prop-1-en-2-yl-1-benzothiophene-2-carboxamide
CID 143033342
1-(5-ethyl-1-benzothiophen-2-yl)ethanone
CID 143033233
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
1-(6-amino-1-benzothiophen-2-yl)ethanone
CID 82373112
1-(7-amino-1-benzothiophen-2-yl)ethanone
CID 142819790
2-acetylthieno[2,3-b]thiophene-5-carboxamide
CID 133056845
5-bromo-1-benzothiophene-2-carboxamide
CID 119090366
5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid
CID 90141187
5-amino-N-(3-methylcyclobutyl)-1-benzothiophene-2-carboxamide
CID 113467054
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044
2-iodo-1-benzothiophene-5-carbonyl chloride
CID 87707537

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen?
The IUPAC name of 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen (CID 143033352) is 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen.
What is the SMILES notation for 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen?
The canonical SMILES for 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen is C=C(N)c1ccc2sc(C(C)=O)cc2c1.[H][H].
What is the InChIKey of 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen?
The InChIKey is GJPFAYSCLRPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS.H2/c1-7(13)9-3-4-11-10(5-9)6-12(15-11)8(2)14;/h3-6H,1,13H2,2H3;1H.
What are the key properties of 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen?
1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen has a molecular weight of 219.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 143033352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).