ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate

C13H14N2O3S — CID 14868516

IUPACethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)c1c(N)sc2ccccc12
InChIInChI=1S/C13H14N2O3S/c1-3-18-13(17)12(16)15(2)10-8-6-4-5-7-9(8)19-11(10)14/h4-7H,3,14H2,1-2H3
InChIKeyGRYDZJRNRPANOV-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.01
Rot. Bonds2

About ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate

ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate (PubChem CID 14868516) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate
PubChem CID14868516
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)c1c(N)sc2ccccc12
InChIInChI=1S/C13H14N2O3S/c1-3-18-13(17)12(16)15(2)10-8-6-4-5-7-9(8)19-11(10)14/h4-7H,3,14H2,1-2H3
InChIKeyGRYDZJRNRPANOV-UHFFFAOYSA-N
XLogP2.01
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[methyl-(2-methyl-1H-indol-3-yl)amino]-2-oxoacetate
CID 115141911
ethyl 2-oxo-2-(N,2,3,5,6-pentamethylanilino)acetate
CID 115141898
ethyl 2-[methyl-(5-methylfuran-2-yl)amino]-2-oxoacetate
CID 115141938
diiodovanadium;ethyl 2-amino-1-benzothiophene-3-carboxylate;ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate;iodomethane
CID 157395462
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
ethyl [2-(3-ethoxycarbonylsulfanyl-1-benzothiophen-2-yl)-1-benzothiophen-3-yl]sulfanylformate
CID 15204970
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
CID 14868511
ethyl 2-isothiocyanato-1-benzothiophene-3-carboxylate
CID 10563526
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate
CID 102360536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate (CID 14868516) is ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate is CCOC(=O)C(=O)N(C)c1c(N)sc2ccccc12.
What is the InChIKey of ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate?
The InChIKey is GRYDZJRNRPANOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-18-13(17)12(16)15(2)10-8-6-4-5-7-9(8)19-11(10)14/h4-7H,3,14H2,1-2H3.
What are the key properties of ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate?
ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate has a molecular weight of 278.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-1-benzothiophen-3-yl)-methylamino]-2-oxoacetate is sourced from PubChem (CID 14868516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).