[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C17H16N2O5S — CID 9010237

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5S/c1-18(10-14-8-9-25-12-14)16(20)11-24-17(21)7-4-13-2-5-15(6-3-13)19(22)23/h2-9,12H,10-11H2,1H3/b7-4+
InChIKeyWAFNBXWQKSFWLZ-QPJJXVBHSA-N
MW360.39 g/mol
LogP2.87
Rot. Bonds7

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 9010237) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID9010237
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5S/c1-18(10-14-8-9-25-12-14)16(20)11-24-17(21)7-4-13-2-5-15(6-3-13)19(22)23/h2-9,12H,10-11H2,1H3/b7-4+
InChIKeyWAFNBXWQKSFWLZ-QPJJXVBHSA-N
XLogP2.87
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852730
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18205626
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200352
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019108
N-methyl-4-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 27889649
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549951
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333408
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 9010237) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is CN(Cc1ccsc1)C(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is WAFNBXWQKSFWLZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-18(10-14-8-9-25-12-14)16(20)11-24-17(21)7-4-13-2-5-15(6-3-13)19(22)23/h2-9,12H,10-11H2,1H3/b7-4+.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 360.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 9010237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).