N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide

C24H22N2O2S — CID 52702481

IUPACN-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCSc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C24H22N2O2S/c1-17-21(25-23(27)16-13-18-11-14-20(29-2)15-12-18)9-6-10-22(17)26-24(28)19-7-4-3-5-8-19/h3-16H,1-2H3,(H,25,27)(H,26,28)/b16-13+
InChIKeyHABPISMSNFHAFV-DTQAZKPQSA-N
MW402.52 g/mol
LogP5.62
Rot. Bonds6

About N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide

N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide (PubChem CID 52702481) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide
PubChem CID52702481
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCSc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C24H22N2O2S/c1-17-21(25-23(27)16-13-18-11-14-20(29-2)15-12-18)9-6-10-22(17)26-24(28)19-7-4-3-5-8-19/h3-16H,1-2H3,(H,25,27)(H,26,28)/b16-13+
InChIKeyHABPISMSNFHAFV-DTQAZKPQSA-N
XLogP5.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134061980
N-[2-methyl-3-(2-methylanilino)phenyl]-3-phenylprop-2-enamide
CID 139612240
N-(3-chloro-2-methylphenyl)-4-methylsulfanylbenzamide
CID 8574861
N-[2,5-dimethoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642816
(E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 134009273
N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)benzamide;(E)-N-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-3-phenylprop-2-enamide
CID 70074081
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
(E)-3-(4-methylphenyl)-N-[2-methyl-3-(propanoylamino)phenyl]prop-2-enamide
CID 34170138
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 8015224
(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide
CID 86897702
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The IUPAC name of N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide (CID 52702481) is N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The canonical SMILES for N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide is CSc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The InChIKey is HABPISMSNFHAFV-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-17-21(25-23(27)16-13-18-11-14-20(29-2)15-12-18)9-6-10-22(17)26-24(28)19-7-4-3-5-8-19/h3-16H,1-2H3,(H,25,27)(H,26,28)/b16-13+.
What are the key properties of N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide?
N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide has a molecular weight of 402.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide is sourced from PubChem (CID 52702481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).