diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate

C22H28N2O5S — CID 4664556

IUPACdiethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N=Cc2ccc(N(CC)CC)cc2O)c(C(=O)OCC)c1C
InChIInChI=1S/C22H28N2O5S/c1-6-24(7-2)16-11-10-15(17(25)12-16)13-23-20-18(21(26)28-8-3)14(5)19(30-20)22(27)29-9-4/h10-13,25H,6-9H2,1-5H3
InChIKeyOOBXXAOSABWKSE-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.71
Rot. Bonds9

About diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4664556) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4664556
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namediethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N=Cc2ccc(N(CC)CC)cc2O)c(C(=O)OCC)c1C
InChIInChI=1S/C22H28N2O5S/c1-6-24(7-2)16-11-10-15(17(25)12-16)13-23-20-18(21(26)28-8-3)14(5)19(30-20)22(27)29-9-4/h10-13,25H,6-9H2,1-5H3
InChIKeyOOBXXAOSABWKSE-UHFFFAOYSA-N
XLogP4.71
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 135592301
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
diethyl 5-[3-cyano-4-[4-(diethylamino)-2-hydroxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3991245
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796
methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135749282
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135710875
ethyl 2-[(2E)-2-[[5-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 135592307
N-[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl]acetamide
CID 738975
5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135928970
5-(diethylamino)-2-[(2,4,6-trimethylphenyl)iminomethyl]phenol
CID 830890
ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4598633
diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
CID 139194860

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate (CID 4664556) is diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N=Cc2ccc(N(CC)CC)cc2O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is OOBXXAOSABWKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-6-24(7-2)16-11-10-15(17(25)12-16)13-23-20-18(21(26)28-8-3)14(5)19(30-20)22(27)29-9-4/h10-13,25H,6-9H2,1-5H3.
What are the key properties of diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 432.54 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4664556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).