(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide

C23H22N2O3S — CID 18286259

IUPAC(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C23H22N2O3S/c1-18-7-13-22(29-18)17-24(16-15-19-5-3-2-4-6-19)23(26)14-10-20-8-11-21(12-9-20)25(27)28/h2-14H,15-17H2,1H3/b14-10+
InChIKeySNQUASLUZQNXET-GXDHUFHOSA-N
MW406.51 g/mol
LogP5.25
Rot. Bonds8

About (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide

(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 18286259) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
PubChem CID18286259
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C23H22N2O3S/c1-18-7-13-22(29-18)17-24(16-15-19-5-3-2-4-6-19)23(26)14-10-20-8-11-21(12-9-20)25(27)28/h2-14H,15-17H2,1H3/b14-10+
InChIKeySNQUASLUZQNXET-GXDHUFHOSA-N
XLogP5.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide
CID 92909438
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
CID 3316680
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide
CID 46538357
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
CID 18206620
(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
CID 83279134
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 18206826
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 9019787
N-(furan-2-ylmethyl)-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 772554
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide (CID 18286259) is (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide is Cc1ccc(CN(CCc2ccccc2)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is SNQUASLUZQNXET-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-18-7-13-22(29-18)17-24(16-15-19-5-3-2-4-6-19)23(26)14-10-20-8-11-21(12-9-20)25(27)28/h2-14H,15-17H2,1H3/b14-10+.
What are the key properties of (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide?
(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 406.51 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 18286259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).