(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

C22H19NO2S2 — CID 121132013

IUPAC(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C22H19NO2S2/c1-26-18-10-7-16(8-11-18)9-14-21(24)23-15-19-12-13-20(27-19)22(25)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,23,24)/b14-9+
InChIKeyCKKVEVYZNIWPTJ-NTEUORMPSA-N
MW393.53 g/mol
LogP5.03
Rot. Bonds7

About (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 121132013) has the molecular formula C22H19NO2S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID121132013
Molecular FormulaC22H19NO2S2
Molecular Weight393.53 g/mol
Exact Mass393.09
IUPAC Name(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C22H19NO2S2/c1-26-18-10-7-16(8-11-18)9-14-21(24)23-15-19-12-13-20(27-19)22(25)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,23,24)/b14-9+
InChIKeyCKKVEVYZNIWPTJ-NTEUORMPSA-N
XLogP5.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
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-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
CID 72717700
(E)-3-(4-methylsulfanylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 2675110
(E)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-3-phenylprop-2-enamide
CID 90612120
methyl N-[(5-benzoylthiophen-2-yl)methyl]carbamate
CID 90612849
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8536371
(Z)-N-(2-hydroxyethyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 141167180
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 71807011
(E)-3-(3,4-dimethoxyphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
CID 121131727
N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 52702481
N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 171137086
(E)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99709526

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 121132013) is (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1.
What is the InChIKey of (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is CKKVEVYZNIWPTJ-NTEUORMPSA-N. The full InChI is InChI=1S/C22H19NO2S2/c1-26-18-10-7-16(8-11-18)9-14-21(24)23-15-19-12-13-20(27-19)22(25)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,23,24)/b14-9+.
What are the key properties of (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 393.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 121132013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).