2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate

C20H21N3O8S — CID 10742741

IUPAC2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O8S/c1-14(24)30-11-9-21(10-12-31-15(2)25)17-6-3-16(4-7-17)5-8-19-18(22(26)27)13-20(32-19)23(28)29/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeyHRDNVIQAKNYGMO-VMPITWQZSA-N
MW463.47 g/mol
LogP3.67
Rot. Bonds11

About 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate (PubChem CID 10742741) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate
PubChem CID10742741
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O8S/c1-14(24)30-11-9-21(10-12-31-15(2)25)17-6-3-16(4-7-17)5-8-19-18(22(26)27)13-20(32-19)23(28)29/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeyHRDNVIQAKNYGMO-VMPITWQZSA-N
XLogP3.67
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate (CID 10742741) is 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate?
The InChIKey is HRDNVIQAKNYGMO-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21N3O8S/c1-14(24)30-11-9-21(10-12-31-15(2)25)17-6-3-16(4-7-17)5-8-19-18(22(26)27)13-20(32-19)23(28)29/h3-8,13H,9-12H2,1-2H3/b8-5+.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate has a molecular weight of 463.47 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate is sourced from PubChem (CID 10742741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).