(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide

C22H20N2O2S2 — CID 86897702

IUPAC(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C22H20N2O2S2/c1-27-17-11-8-16(9-12-17)10-13-21(25)23-19-6-2-3-7-20(19)24-22(26)15-18-5-4-14-28-18/h2-14H,15H2,1H3,(H,23,25)(H,24,26)/b13-10+
InChIKeyPDJFNQZQNBMJND-JLHYYAGUSA-N
MW408.55 g/mol
LogP5.30
Rot. Bonds7

About (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide

(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide (PubChem CID 86897702) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide
PubChem CID86897702
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C22H20N2O2S2/c1-27-17-11-8-16(9-12-17)10-13-21(25)23-19-6-2-3-7-20(19)24-22(26)15-18-5-4-14-28-18/h2-14H,15H2,1H3,(H,23,25)(H,24,26)/b13-10+
InChIKeyPDJFNQZQNBMJND-JLHYYAGUSA-N
XLogP5.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylsulfanylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 2675110
3-(furan-2-yl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide
CID 72688726
N-(2-acetamidophenyl)-2-thiophen-2-ylacetamide
CID 1363852
(E)-3-phenyl-N-(2-thiophen-2-ylacetyl)prop-2-enamide
CID 70155675
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
N-(2-hydroxyphenyl)-2-thiophen-2-ylacetamide
CID 837925
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 4091584
N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 52702481
N-[2-[(2S)-butan-2-yl]phenyl]-2-thiophen-2-ylacetamide
CID 7299999
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 8015224

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide (CID 86897702) is (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide is CSc1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)Cc2cccs2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide?
The InChIKey is PDJFNQZQNBMJND-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-27-17-11-8-16(9-12-17)10-13-21(25)23-19-6-2-3-7-20(19)24-22(26)15-18-5-4-14-28-18/h2-14H,15H2,1H3,(H,23,25)(H,24,26)/b13-10+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide?
(E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide has a molecular weight of 408.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 86897702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).