N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide

C13H13NO2S — CID 146095265

IUPACN-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(OC)c2ccsc12
InChIInChI=1S/C13H13NO2S/c1-3-12(15)14-8-9-4-5-11(16-2)10-6-7-17-13(9)10/h3-7H,1,8H2,2H3,(H,14,15)
InChIKeyWRXJVNRARXWNQN-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.71
Rot. Bonds4

About N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide

N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide (PubChem CID 146095265) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide
PubChem CID146095265
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC NameN-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(OC)c2ccsc12
InChIInChI=1S/C13H13NO2S/c1-3-12(15)14-8-9-4-5-11(16-2)10-6-7-17-13(9)10/h3-7H,1,8H2,2H3,(H,14,15)
InChIKeyWRXJVNRARXWNQN-UHFFFAOYSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(dimethylamino)-N-[(4-methoxy-1-benzothiophen-7-yl)methyl]but-2-enamide
CID 146098204
methyl 3-[(prop-2-enoylamino)methyl]thiophene-2-carboxylate
CID 166414579
4,7-dimethoxy-1-benzothiophene
CID 11095506
4-methoxy-1-benzothiophene-7-carboxylic acid
CID 18784114
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
4-methoxy-1-benzothiophen-7-ol
CID 119095255
N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]prop-2-enamide
CID 139018855
3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide
CID 175404443
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]prop-2-enamide
CID 146107018
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]prop-2-enamide
CID 102464836
2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 67538566

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide (CID 146095265) is N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide is C=CC(=O)NCc1ccc(OC)c2ccsc12.
What is the InChIKey of N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide?
The InChIKey is WRXJVNRARXWNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-3-12(15)14-8-9-4-5-11(16-2)10-6-7-17-13(9)10/h3-7H,1,8H2,2H3,(H,14,15).
What are the key properties of N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide?
N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide has a molecular weight of 247.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-1-benzothiophen-7-yl)methyl]prop-2-enamide is sourced from PubChem (CID 146095265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).