ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate

C21H14N2O7S — CID 23993794

IUPACethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H14N2O7S/c1-2-29-20(25)15-10-17(23(27)28)31-19(15)22-18(24)14-9-13-12-6-4-3-5-11(12)7-8-16(13)30-21(14)26/h3-10H,2H2,1H3,(H,22,24)
InChIKeyJSYOPKQINIYPDS-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.34
Rot. Bonds5

About ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 23993794) has the molecular formula C21H14N2O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID23993794
Molecular FormulaC21H14N2O7S
Molecular Weight438.42 g/mol
Exact Mass438.05
IUPAC Nameethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H14N2O7S/c1-2-29-20(25)15-10-17(23(27)28)31-19(15)22-18(24)14-9-13-12-6-4-3-5-11(12)7-8-16(13)30-21(14)26/h3-10H,2H2,1H3,(H,22,24)
InChIKeyJSYOPKQINIYPDS-UHFFFAOYSA-N
XLogP4.34
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate
CID 7126145
ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132762
ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4577197
N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3813171
ethyl 2-[(4-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23739565
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23768331
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23931529
3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
CID 878985
N-(5-methyl-1,2-oxazol-3-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154798

Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate (CID 23993794) is ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is JSYOPKQINIYPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O7S/c1-2-29-20(25)15-10-17(23(27)28)31-19(15)22-18(24)14-9-13-12-6-4-3-5-11(12)7-8-16(13)30-21(14)26/h3-10H,2H2,1H3,(H,22,24).
What are the key properties of ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 438.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 23993794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).