ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C25H21NO3S — CID 135446684

IUPACethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C25H21NO3S/c1-3-29-25(28)23-21(18-10-8-16(2)9-11-18)15-30-24(23)26-14-20-19-7-5-4-6-17(19)12-13-22(20)27/h4-15,27H,3H2,1-2H3/b26-14+
InChIKeyIOWXWVIPBFJIBB-VULFUBBASA-N
MW415.51 g/mol
LogP6.51
Rot. Bonds5

About ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 135446684) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID135446684
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Nameethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C25H21NO3S/c1-3-29-25(28)23-21(18-10-8-16(2)9-11-18)15-30-24(23)26-14-20-19-7-5-4-6-17(19)12-13-22(20)27/h4-15,27H,3H2,1-2H3/b26-14+
InChIKeyIOWXWVIPBFJIBB-VULFUBBASA-N
XLogP6.51
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.51
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 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 1244320
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 135681107
ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
CID 4660119
ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate
CID 135517074
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 135681111
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
ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate
CID 135520933
ethyl 4-(2-chlorophenyl)-2-[(5-methylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 2363555
ethyl 4-(2-chlorophenyl)-2-[[2-(3,4-dimethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carboxylate
CID 4838730
1-[(3,5-dimethylphenyl)iminomethyl]naphthalen-2-ol
CID 794532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 135446684) is ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is IOWXWVIPBFJIBB-VULFUBBASA-N. The full InChI is InChI=1S/C25H21NO3S/c1-3-29-25(28)23-21(18-10-8-16(2)9-11-18)15-30-24(23)26-14-20-19-7-5-4-6-17(19)12-13-22(20)27/h4-15,27H,3H2,1-2H3/b26-14+.
What are the key properties of ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 135446684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).