ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate

C13H12N4O6S2 — CID 41043078

IUPACethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(\C)c1ccc(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12N4O6S2/c1-3-23-13(18)15-14-7(2)9-4-5-10(24-9)12-8(16(19)20)6-11(25-12)17(21)22/h4-6H,3H2,1-2H3,(H,15,18)/b14-7+
InChIKeySWSPDZRPNXUWAI-VGOFMYFVSA-N
MW384.40 g/mol
LogP3.76
Rot. Bonds6

About ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate

ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate (PubChem CID 41043078) has the molecular formula C13H12N4O6S2 and a molecular weight of 384.40 g/mol. Its IUPAC name is ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate
PubChem CID41043078
Molecular FormulaC13H12N4O6S2
Molecular Weight384.40 g/mol
Exact Mass384.02
IUPAC Nameethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(\C)c1ccc(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12N4O6S2/c1-3-23-13(18)15-14-7(2)9-4-5-10(24-9)12-8(16(19)20)6-11(25-12)17(21)22/h4-6H,3H2,1-2H3,(H,15,18)/b14-7+
InChIKeySWSPDZRPNXUWAI-VGOFMYFVSA-N
XLogP3.76
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate (CID 41043078) is ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate is CCOC(=O)N/N=C(\C)c1ccc(-c2sc([N+](=O)[O-])cc2[N+](=O)[O-])s1.
What is the InChIKey of ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate?
The InChIKey is SWSPDZRPNXUWAI-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N4O6S2/c1-3-23-13(18)15-14-7(2)9-4-5-10(24-9)12-8(16(19)20)6-11(25-12)17(21)22/h4-6H,3H2,1-2H3,(H,15,18)/b14-7+.
What are the key properties of ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate?
ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate has a molecular weight of 384.40 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-1-[5-(3,5-dinitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate is sourced from PubChem (CID 41043078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).