ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate

C17H15ClN2O5S — CID 55773091

IUPACethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5S/c1-2-25-17(22)15-12(19-16(21)11-7-13(11)20(23)24)8-14(26-15)9-3-5-10(18)6-4-9/h3-6,8,11,13H,2,7H2,1H3,(H,19,21)
InChIKeyPRRBGNPABNEDTC-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.85
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate

ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 55773091) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate
PubChem CID55773091
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Nameethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O5S/c1-2-25-17(22)15-12(19-16(21)11-7-13(11)20(23)24)8-14(26-15)9-3-5-10(18)6-4-9/h3-6,8,11,13H,2,7H2,1H3,(H,19,21)
InChIKeyPRRBGNPABNEDTC-UHFFFAOYSA-N
XLogP3.85
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate (CID 55773091) is ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C1CC1[N+](=O)[O-].
What is the InChIKey of ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate?
The InChIKey is PRRBGNPABNEDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-2-25-17(22)15-12(19-16(21)11-7-13(11)20(23)24)8-14(26-15)9-3-5-10(18)6-4-9/h3-6,8,11,13H,2,7H2,1H3,(H,19,21).
What are the key properties of ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate?
ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 394.84 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 55773091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).