(E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide

C20H21NOS — CID 146661396

IUPAC(E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(c2ccccc2)C2CCSC2)cc1
InChIInChI=1S/C20H21NOS/c1-16-7-9-17(10-8-16)11-12-20(22)21(19-13-14-23-15-19)18-5-3-2-4-6-18/h2-12,19H,13-15H2,1H3/b12-11+
InChIKeySBCGXMCAWUOQIK-VAWYXSNFSA-N
MW323.46 g/mol
LogP4.55
Rot. Bonds4

About (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide

(E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide (PubChem CID 146661396) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide
PubChem CID146661396
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name(E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(c2ccccc2)C2CCSC2)cc1
InChIInChI=1S/C20H21NOS/c1-16-7-9-17(10-8-16)11-12-20(22)21(19-13-14-23-15-19)18-5-3-2-4-6-18/h2-12,19H,13-15H2,1H3/b12-11+
InChIKeySBCGXMCAWUOQIK-VAWYXSNFSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide
CID 146661433
3-(4-methylphenyl)-N-(1H-pyrazol-5-yl)-N-(thiolan-3-yl)prop-2-enamide
CID 175940303
(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375455
(E)-N-(oxolan-3-yl)-N,3-diphenylprop-2-enamide
CID 146661343
N-ethyl-3-(4-methylphenyl)-N-phenylprop-2-enamide
CID 917661
(E)-3-(4-methylphenyl)-N-phenyl-N-propylprop-2-enamide
CID 126607669
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
(E)-N-cyclohexyl-N-ethyl-3-(4-methylphenyl)prop-2-enamide
CID 55377955
(E)-3-(4-methylphenyl)-N-phenyl-N-pyridin-2-ylprop-2-enamide
CID 53234949
ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate
CID 76903584
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-(4-hydroxyphenyl)-N-methyl-N-phenylprop-2-enamide
CID 84552100

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide (CID 146661396) is (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(c2ccccc2)C2CCSC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide?
The InChIKey is SBCGXMCAWUOQIK-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21NOS/c1-16-7-9-17(10-8-16)11-12-20(22)21(19-13-14-23-15-19)18-5-3-2-4-6-18/h2-12,19H,13-15H2,1H3/b12-11+.
What are the key properties of (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide?
(E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide has a molecular weight of 323.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 146661396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).