[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C21H16N2O5S — CID 8515749

IUPAC[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(-c2ccccc2)s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O5S/c24-20(22-17-8-4-5-9-18(17)23(26)27)14-28-21(25)13-11-16-10-12-19(29-16)15-6-2-1-3-7-15/h1-13H,14H2,(H,22,24)/b13-11+
InChIKeyBCQVAHHBDBVLPN-ACCUITESSA-N
MW408.44 g/mol
LogP4.52
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 8515749) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID8515749
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(-c2ccccc2)s1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O5S/c24-20(22-17-8-4-5-9-18(17)23(26)27)14-28-21(25)13-11-16-10-12-19(29-16)15-6-2-1-3-7-15/h1-13H,14H2,(H,22,24)/b13-11+
InChIKeyBCQVAHHBDBVLPN-ACCUITESSA-N
XLogP4.52
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
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-(2-fluoroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515629
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515428
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515949
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818
[2-oxo-2-(prop-2-ynylamino)ethyl] (Z)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoate
CID 98436124
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 27800204
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605177
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881096
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794794
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920193

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 8515749) is [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(-c2ccccc2)s1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is BCQVAHHBDBVLPN-ACCUITESSA-N. The full InChI is InChI=1S/C21H16N2O5S/c24-20(22-17-8-4-5-9-18(17)23(26)27)14-28-21(25)13-11-16-10-12-19(29-16)15-6-2-1-3-7-15/h1-13H,14H2,(H,22,24)/b13-11+.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 408.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8515749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).