ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate

C20H19NO3S — CID 135517074

IUPACethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C20H19NO3S/c1-3-14-11-16(20(23)24-4-2)19(25-14)21-12-17-15-8-6-5-7-13(15)9-10-18(17)22/h5-12,22H,3-4H2,1-2H3/b21-12+
InChIKeyWCVNBBDGDTULRC-CIAFOILYSA-N
MW353.44 g/mol
LogP5.10
Rot. Bonds5

About ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate (PubChem CID 135517074) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate
PubChem CID135517074
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Nameethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C20H19NO3S/c1-3-14-11-16(20(23)24-4-2)19(25-14)21-12-17-15-8-6-5-7-13(15)9-10-18(17)22/h5-12,22H,3-4H2,1-2H3/b21-12+
InChIKeyWCVNBBDGDTULRC-CIAFOILYSA-N
XLogP5.10
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate
CID 135681106
ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 135446684
ethyl (6S)-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135688425
ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2844046
ethyl (6R)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015584
1-[(3,5-dimethylphenyl)iminomethyl]naphthalen-2-ol
CID 794532
1-[(2,4,6-trimethylphenyl)iminomethyl]naphthalen-2-ol
CID 1284713
ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 135604118
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910
1-[[2-(1-aminoethenyl)phenyl]iminomethyl]naphthalen-2-ol
CID 163678536
1-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]ethanone
CID 540985
1-[(4,5-dimethoxy-2-methylphenyl)iminomethyl]naphthalen-2-ol
CID 135595898

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate (CID 135517074) is ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate?
The InChIKey is WCVNBBDGDTULRC-CIAFOILYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-3-14-11-16(20(23)24-4-2)19(25-14)21-12-17-15-8-6-5-7-13(15)9-10-18(17)22/h5-12,22H,3-4H2,1-2H3/b21-12+.
What are the key properties of ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate is sourced from PubChem (CID 135517074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).