3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide

C23H23NOS — CID 110498452

IUPAC3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C23H23NOS/c1-4-14-24(15-5-2)23(25)22-20(16-18-12-10-17(3)11-13-18)19-8-6-7-9-21(19)26-22/h4-13H,1-2,14-16H2,3H3
InChIKeyJACZTERTACKNHR-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.61
Rot. Bonds7

About 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide

3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide (PubChem CID 110498452) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
PubChem CID110498452
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC Name3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2ccccc2c1Cc1ccc(C)cc1
InChIInChI=1S/C23H23NOS/c1-4-14-24(15-5-2)23(25)22-20(16-18-12-10-17(3)11-13-18)19-8-6-7-9-21(19)26-22/h4-13H,1-2,14-16H2,3H3
InChIKeyJACZTERTACKNHR-UHFFFAOYSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-[(4-methylphenyl)methyl]-N-phenyl-1-benzothiophene-2-carboxamide
CID 110498472
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 110496991
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110497011
furan-2-yl-[4-[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]piperazin-1-yl]methanone
CID 110498474
3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide
CID 110497025
N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500725
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide (CID 110498452) is 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide is C=CCN(CC=C)C(=O)c1sc2ccccc2c1Cc1ccc(C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JACZTERTACKNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NOS/c1-4-14-24(15-5-2)23(25)22-20(16-18-12-10-17(3)11-13-18)19-8-6-7-9-21(19)26-22/h4-13H,1-2,14-16H2,3H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide?
3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide has a molecular weight of 361.51 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110498452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).