ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate

C22H23NO3S — CID 1049821

IUPACethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate
SMILESCCCc1sc(N=Cc2ccc3ccccc3c2O)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23NO3S/c1-4-8-18-14(3)19(22(25)26-5-2)21(27-18)23-13-16-12-11-15-9-6-7-10-17(15)20(16)24/h6-7,9-13,24H,4-5,8H2,1-3H3
InChIKeyCRXNZFFKUCXZBY-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.80
Rot. Bonds6

About ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate

ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate (PubChem CID 1049821) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate
PubChem CID1049821
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Nameethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate
SMILESCCCc1sc(N=Cc2ccc3ccccc3c2O)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23NO3S/c1-4-8-18-14(3)19(22(25)26-5-2)21(27-18)23-13-16-12-11-15-9-6-7-10-17(15)20(16)24/h6-7,9-13,24H,4-5,8H2,1-3H3
InChIKeyCRXNZFFKUCXZBY-UHFFFAOYSA-N
XLogP5.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.80
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-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
CID 135684984
ethyl 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2844046
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
methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
CID 23938336
2-[(4-methylphenyl)iminomethyl]naphthalen-1-ol
CID 135953527
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
diethyl 5-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 135592301
diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 4664556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate (CID 1049821) is ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate is CCCc1sc(N=Cc2ccc3ccccc3c2O)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate?
The InChIKey is CRXNZFFKUCXZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-4-8-18-14(3)19(22(25)26-5-2)21(27-18)23-13-16-12-11-15-9-6-7-10-17(15)20(16)24/h6-7,9-13,24H,4-5,8H2,1-3H3.
What are the key properties of ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate?
ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 1049821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).