3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide

C23H28N2O2S — CID 87106742

IUPAC3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide
SMILESCOCC(C)NC(=O)c1cc(C(=S)/C=C/N(C)C)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C23H28N2O2S/c1-16-6-8-18(9-7-16)19-12-20(22(28)10-11-25(3)4)14-21(13-19)23(26)24-17(2)15-27-5/h6-14,17H,15H2,1-5H3,(H,24,26)/b11-10+
InChIKeyCAFHXEQUXGVOCY-ZHACJKMWSA-N
MW396.56 g/mol
LogP4.22
Rot. Bonds8

About 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide

3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide (PubChem CID 87106742) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide
PubChem CID87106742
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide
SMILESCOCC(C)NC(=O)c1cc(C(=S)/C=C/N(C)C)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C23H28N2O2S/c1-16-6-8-18(9-7-16)19-12-20(22(28)10-11-25(3)4)14-21(13-19)23(26)24-17(2)15-27-5/h6-14,17H,15H2,1-5H3,(H,24,26)/b11-10+
InChIKeyCAFHXEQUXGVOCY-ZHACJKMWSA-N
XLogP4.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide?
The IUPAC name of 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide (CID 87106742) is 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide?
The canonical SMILES for 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide is COCC(C)NC(=O)c1cc(C(=S)/C=C/N(C)C)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide?
The InChIKey is CAFHXEQUXGVOCY-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-16-6-8-18(9-7-16)19-12-20(22(28)10-11-25(3)4)14-21(13-19)23(26)24-17(2)15-27-5/h6-14,17H,15H2,1-5H3,(H,24,26)/b11-10+.
What are the key properties of 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide?
3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide has a molecular weight of 396.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(dimethylamino)prop-2-enethioyl]-N-(1-methoxypropan-2-yl)-5-(4-methylphenyl)benzamide is sourced from PubChem (CID 87106742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).