ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H23NO3S — CID 2844046

IUPACethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)ccc3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C23H23NO3S/c1-3-27-23(26)21-17-10-8-14(2)12-20(17)28-22(21)24-13-18-16-7-5-4-6-15(16)9-11-19(18)25/h4-7,9,11,13-14,25H,3,8,10,12H2,1-2H3
InChIKeyNGHQBVPSTMZGGA-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.66
Rot. Bonds4

About ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2844046) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2844046
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Nameethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2c(O)ccc3ccccc23)sc2c1CCC(C)C2
InChIInChI=1S/C23H23NO3S/c1-3-27-23(26)21-17-10-8-14(2)12-20(17)28-22(21)24-13-18-16-7-5-4-6-15(16)9-11-19(18)25/h4-7,9,11,13-14,25H,3,8,10,12H2,1-2H3
InChIKeyNGHQBVPSTMZGGA-UHFFFAOYSA-N
XLogP5.66
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (6S)-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135688425
ethyl (6R)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015584
ethyl (6S)-2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136772629
ethyl 2-[[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3499936
ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110191005
ethyl 2-[[2-[2-[[2-(4-chlorobenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4289876
ethyl 5-ethyl-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiophene-3-carboxylate
CID 135517074
ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42497229
ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 135446684
2-[(E)-1H-indol-3-ylmethylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135606701
methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135749282
ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 26874894

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2844046) is ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2c(O)ccc3ccccc23)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NGHQBVPSTMZGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-3-27-23(26)21-17-10-8-14(2)12-20(17)28-22(21)24-13-18-16-7-5-4-6-15(16)9-11-19(18)25/h4-7,9,11,13-14,25H,3,8,10,12H2,1-2H3.
What are the key properties of ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2844046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).