ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate

C14H10ClN3O7S — CID 23931529

IUPACethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O7S/c1-2-25-14(20)9-6-11(18(23)24)26-13(9)16-12(19)8-5-7(15)3-4-10(8)17(21)22/h3-6H,2H2,1H3,(H,16,19)
InChIKeyDRQCIQRENXLCJV-UHFFFAOYSA-N
MW399.77 g/mol
LogP3.65
Rot. Bonds6

About ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate

ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate (PubChem CID 23931529) has the molecular formula C14H10ClN3O7S and a molecular weight of 399.77 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
PubChem CID23931529
Molecular FormulaC14H10ClN3O7S
Molecular Weight399.77 g/mol
Exact Mass398.99
IUPAC Nameethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O7S/c1-2-25-14(20)9-6-11(18(23)24)26-13(9)16-12(19)8-5-7(15)3-4-10(8)17(21)22/h3-6H,2H2,1H3,(H,16,19)
InChIKeyDRQCIQRENXLCJV-UHFFFAOYSA-N
XLogP3.65
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate
CID 1009155
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4586247
ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1001464
ethyl 2-[(4-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23739565
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
diethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4148164
ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23768331
propan-2-yl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3418853
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5050773
propyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232195
ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 23993794

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate (CID 23931529) is ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate?
The InChIKey is DRQCIQRENXLCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O7S/c1-2-25-14(20)9-6-11(18(23)24)26-13(9)16-12(19)8-5-7(15)3-4-10(8)17(21)22/h3-6H,2H2,1H3,(H,16,19).
What are the key properties of ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate?
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate has a molecular weight of 399.77 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 23931529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).