ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate

C23H18N2O5S — CID 23745523

IUPACethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)sc2ccccc12
InChIInChI=1S/C23H18N2O5S/c1-3-29-23(26)21-17-6-4-5-7-20(17)31-22(21)24-13-15-9-11-19(30-15)16-10-8-14(2)12-18(16)25(27)28/h4-13H,3H2,1-2H3
InChIKeyKSVRFXQPSOBPRB-UHFFFAOYSA-N
MW434.47 g/mol
LogP6.31
Rot. Bonds6

About ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate

ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate (PubChem CID 23745523) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate
PubChem CID23745523
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Nameethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)sc2ccccc12
InChIInChI=1S/C23H18N2O5S/c1-3-29-23(26)21-17-6-4-5-7-20(17)31-22(21)24-13-15-9-11-19(30-15)16-10-8-14(2)12-18(16)25(27)28/h4-13H,3H2,1-2H3
InChIKeyKSVRFXQPSOBPRB-UHFFFAOYSA-N
XLogP6.31
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
ethyl 2-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-3-carboxylate
CID 23888766
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
ethyl 2-[[4-(dimethylamino)phenyl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23774677
3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-1-naphthalen-1-ylprop-2-en-1-one
CID 4736068
ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206799
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126091487
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylphenol
CID 50884274
ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
CID 10563526
ethyl (2Z,5R)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557035
ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258607
4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3883202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate (CID 23745523) is ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)sc2ccccc12.
What is the InChIKey of ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate?
The InChIKey is KSVRFXQPSOBPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-3-29-23(26)21-17-6-4-5-7-20(17)31-22(21)24-13-15-9-11-19(30-15)16-10-8-14(2)12-18(16)25(27)28/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate?
ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23745523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).