methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate

C20H22N2O3S — CID 175497885

IUPACmethyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c(CN(C)C)c(O)cc(Cc3ccccc3)c12
InChIInChI=1S/C20H22N2O3S/c1-22(2)11-14-15(23)10-13(9-12-7-5-4-6-8-12)16-17(20(24)25-3)19(21)26-18(14)16/h4-8,10,23H,9,11,21H2,1-3H3
InChIKeyMQASDLOCLZCESR-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.63
Rot. Bonds5

About methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate

methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate (PubChem CID 175497885) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate
PubChem CID175497885
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namemethyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c(CN(C)C)c(O)cc(Cc3ccccc3)c12
InChIInChI=1S/C20H22N2O3S/c1-22(2)11-14-15(23)10-13(9-12-7-5-4-6-8-12)16-17(20(24)25-3)19(21)26-18(14)16/h4-8,10,23H,9,11,21H2,1-3H3
InChIKeyMQASDLOCLZCESR-UHFFFAOYSA-N
XLogP3.63
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate
CID 68867273
methyl 4-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 70166553
methyl 2-[(dimethylamino)methyl]-6-methoxybenzoate
CID 23258118
methyl 2-amino-4-benzyl-5-(4-methoxyphenyl)sulfonylthiophene-3-carboxylate
CID 70083631
methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
CID 71777880
methyl 2-amino-4-methyl-1-benzothiophene-3-carboxylate
CID 130154146
methyl 3-amino-5-[benzyl(methyl)amino]thiophene-2-carboxylate
CID 103420317
methyl 3-hydroxy-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-phenylmethoxynaphthalene-2-carboxylate
CID 132503978
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
4-[5-benzyl-3-[(dimethylamino)methyl]-2-methoxyphenyl]-2,4-dioxobutanoic acid
CID 18736267
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate (CID 175497885) is methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate is COC(=O)c1c(N)sc2c(CN(C)C)c(O)cc(Cc3ccccc3)c12.
What is the InChIKey of methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate?
The InChIKey is MQASDLOCLZCESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-22(2)11-14-15(23)10-13(9-12-7-5-4-6-8-12)16-17(20(24)25-3)19(21)26-18(14)16/h4-8,10,23H,9,11,21H2,1-3H3.
What are the key properties of methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate?
methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-benzyl-7-[(dimethylamino)methyl]-6-hydroxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 175497885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).