3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C16H12ClN3O4S — CID 6874702

IUPAC3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C16H12ClN3O4S/c1-2-9-3-5-11-12(7-9)25-15(14(11)17)16(21)19-18-8-10-4-6-13(24-10)20(22)23/h3-8H,2H2,1H3,(H,19,21)/b18-8+
InChIKeyOPMCNCFXBKFPJS-QGMBQPNBSA-N
MW377.81 g/mol
LogP4.38
Rot. Bonds5

About 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6874702) has the molecular formula C16H12ClN3O4S and a molecular weight of 377.81 g/mol. Its IUPAC name is 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6874702
Molecular FormulaC16H12ClN3O4S
Molecular Weight377.81 g/mol
Exact Mass377.02
IUPAC Name3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C16H12ClN3O4S/c1-2-9-3-5-11-12(7-9)25-15(14(11)17)16(21)19-18-8-10-4-6-13(24-10)20(22)23/h3-8H,2H2,1H3,(H,19,21)/b18-8+
InChIKeyOPMCNCFXBKFPJS-QGMBQPNBSA-N
XLogP4.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-3-chloro-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 34315623
3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6873578
2-(4-ethylphenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazole-4-carboxamide
CID 8871485
3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5084932
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5375396
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 721907
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 5404081
2,4-dichloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 825585
5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 4115626
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 6874702) is 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide is CCc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)sc2c1.
What is the InChIKey of 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is OPMCNCFXBKFPJS-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12ClN3O4S/c1-2-9-3-5-11-12(7-9)25-15(14(11)17)16(21)19-18-8-10-4-6-13(24-10)20(22)23/h3-8H,2H2,1H3,(H,19,21)/b18-8+.
What are the key properties of 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 377.81 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6874702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).