[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C15H11ClN2O5S — CID 8648214

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11ClN2O5S/c16-12-8-10(18(21)22)3-5-13(12)17-14(19)9-23-15(20)6-4-11-2-1-7-24-11/h1-8H,9H2,(H,17,19)/b6-4+
InChIKeyJFQPBBUUILDGRR-GQCTYLIASA-N
MW366.78 g/mol
LogP3.50
Rot. Bonds6

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8648214) has the molecular formula C15H11ClN2O5S and a molecular weight of 366.78 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8648214
Molecular FormulaC15H11ClN2O5S
Molecular Weight366.78 g/mol
Exact Mass366.01
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11ClN2O5S/c16-12-8-10(18(21)22)3-5-13(12)17-14(19)9-23-15(20)6-4-11-2-1-7-24-11/h1-8H,9H2,(H,17,19)/b6-4+
InChIKeyJFQPBBUUILDGRR-GQCTYLIASA-N
XLogP3.50
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 53.50
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-(2,3-dichloroanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3278809
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792454
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 71953929
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653720
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8648214) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is JFQPBBUUILDGRR-GQCTYLIASA-N. The full InChI is InChI=1S/C15H11ClN2O5S/c16-12-8-10(18(21)22)3-5-13(12)17-14(19)9-23-15(20)6-4-11-2-1-7-24-11/h1-8H,9H2,(H,17,19)/b6-4+.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 366.78 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8648214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).