(2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone

C7H8N2O4S — CID 87965303

IUPAC(2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone
SMILESCCOC1=C(N)S(=C=O)C([N+](=O)[O-])=C1
InChIInChI=1S/C7H8N2O4S/c1-2-13-5-3-6(9(11)12)14(4-10)7(5)8/h3H,2,8H2,1H3
InChIKeyRLKNQRUCNKIMAI-UHFFFAOYSA-N
MW216.22 g/mol
LogP0.62
Rot. Bonds3

About (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone

(2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone (PubChem CID 87965303) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone.

Molecular Properties

Compound Name(2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone
PubChem CID87965303
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name(2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone
SMILESCCOC1=C(N)S(=C=O)C([N+](=O)[O-])=C1
InChIInChI=1S/C7H8N2O4S/c1-2-13-5-3-6(9(11)12)14(4-10)7(5)8/h3H,2,8H2,1H3
InChIKeyRLKNQRUCNKIMAI-UHFFFAOYSA-N
XLogP0.62
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3-ethoxy-4-methyl-5-phenylthiophen-1-ylidene)methanone
CID 88768420
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
4-nitro-2,6-dipropoxyaniline
CID 54333696
2-ethoxy-5-nitro-1H-imidazole-4-carboxylic acid
CID 135504055
5-chloro-4-ethoxy-2-nitrobenzene-1,3-diamine
CID 151626398
5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 18756442
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 91872104
ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
CID 135408973
2-ethoxy-3-methyl-4-nitropyridine
CID 133054442
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone?
The IUPAC name of (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone (CID 87965303) is (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone.
What is the SMILES notation for (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone?
The canonical SMILES for (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone is CCOC1=C(N)S(=C=O)C([N+](=O)[O-])=C1.
What is the InChIKey of (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone?
The InChIKey is RLKNQRUCNKIMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c1-2-13-5-3-6(9(11)12)14(4-10)7(5)8/h3H,2,8H2,1H3.
What are the key properties of (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone?
(2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone has a molecular weight of 216.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-ethoxy-5-nitrothiophen-1-ylidene)methanone is sourced from PubChem (CID 87965303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).