N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide

C21H21NOS — CID 89299996

IUPACN-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESC=CCc1ccccc1C(C)N(C)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H21NOS/c1-4-9-16-10-5-7-12-18(16)15(2)22(3)21(23)20-14-17-11-6-8-13-19(17)24-20/h4-8,10-15H,1,9H2,2-3H3
InChIKeyWPUCSDOHEJUSEV-UHFFFAOYSA-N
MW335.47 g/mol
LogP5.46
Rot. Bonds5

About N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide

N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 89299996) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID89299996
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC NameN-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESC=CCc1ccccc1C(C)N(C)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H21NOS/c1-4-9-16-10-5-7-12-18(16)15(2)22(3)21(23)20-14-17-11-6-8-13-19(17)24-20/h4-8,10-15H,1,9H2,2-3H3
InChIKeyWPUCSDOHEJUSEV-UHFFFAOYSA-N
XLogP5.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide (CID 89299996) is N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide is C=CCc1ccccc1C(C)N(C)C(=O)c1cc2ccccc2s1.
What is the InChIKey of N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WPUCSDOHEJUSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS/c1-4-9-16-10-5-7-12-18(16)15(2)22(3)21(23)20-14-17-11-6-8-13-19(17)24-20/h4-8,10-15H,1,9H2,2-3H3.
What are the key properties of N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide?
N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 89299996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).