methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H28N2O3S — CID 135749282

IUPACmethyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN(CC)c1ccc(C=Nc2sc3c(c2C(=O)OC)CCC(C)C3)c(O)c1
InChIInChI=1S/C22H28N2O3S/c1-5-24(6-2)16-9-8-15(18(25)12-16)13-23-21-20(22(26)27-4)17-10-7-14(3)11-19(17)28-21/h8-9,12-14,25H,5-7,10-11H2,1-4H3
InChIKeyJWPKYLUMORLXQF-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.96
Rot. Bonds6

About methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135749282) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID135749282
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Namemethyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN(CC)c1ccc(C=Nc2sc3c(c2C(=O)OC)CCC(C)C3)c(O)c1
InChIInChI=1S/C22H28N2O3S/c1-5-24(6-2)16-9-8-15(18(25)12-16)13-23-21-20(22(26)27-4)17-10-7-14(3)11-19(17)28-21/h8-9,12-14,25H,5-7,10-11H2,1-4H3
InChIKeyJWPKYLUMORLXQF-UHFFFAOYSA-N
XLogP4.96
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-[(2-hydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135671749
methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756506
methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 26874908
2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5199134
ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 26874894
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845
(6R)-N-(2,6-dimethylphenyl)-2-[(2-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7280492

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135749282) is methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCN(CC)c1ccc(C=Nc2sc3c(c2C(=O)OC)CCC(C)C3)c(O)c1.
What is the InChIKey of methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JWPKYLUMORLXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-5-24(6-2)16-9-8-15(18(25)12-16)13-23-21-20(22(26)27-4)17-10-7-14(3)11-19(17)28-21/h8-9,12-14,25H,5-7,10-11H2,1-4H3.
What are the key properties of methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 400.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135749282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).