butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate

C16H18N2O6S — CID 71562189

IUPACbutyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H18N2O6S/c1-3-5-8-23-16(20)11-9-10(4-2)25-15(11)17-14(19)12-6-7-13(24-12)18(21)22/h6-7,9H,3-5,8H2,1-2H3,(H,17,19)
InChIKeyDVXDXSAZPCKWPF-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.02
Rot. Bonds8

About butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate

butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 71562189) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID71562189
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Namebutyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H18N2O6S/c1-3-5-8-23-16(20)11-9-10(4-2)25-15(11)17-14(19)12-6-7-13(24-12)18(21)22/h6-7,9H,3-5,8H2,1-2H3,(H,17,19)
InChIKeyDVXDXSAZPCKWPF-UHFFFAOYSA-N
XLogP4.02
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate (CID 71562189) is butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate is CCCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is DVXDXSAZPCKWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-3-5-8-23-16(20)11-9-10(4-2)25-15(11)17-14(19)12-6-7-13(24-12)18(21)22/h6-7,9H,3-5,8H2,1-2H3,(H,17,19).
What are the key properties of butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate?
butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-ethyl-2-[(5-nitrofuran-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 71562189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).