ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H19N3O4S — CID 53274986

IUPACethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(N)=N\O)sc2c1CCC(C)C2
InChIInChI=1S/C14H19N3O4S/c1-3-21-14(19)10-8-5-4-7(2)6-9(8)22-13(10)16-12(18)11(15)17-20/h7,20H,3-6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyOLEJELNIQAKOHO-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.73
Rot. Bonds3

About ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 53274986) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID53274986
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Nameethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(N)=N\O)sc2c1CCC(C)C2
InChIInChI=1S/C14H19N3O4S/c1-3-21-14(19)10-8-5-4-7(2)6-9(8)22-13(10)16-12(18)11(15)17-20/h7,20H,3-6H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyOLEJELNIQAKOHO-UHFFFAOYSA-N
XLogP1.73
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
ethyl (6R)-6-methyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163947
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl (6R)-2-[[2-(dipropylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1047290
methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4687682
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 53274986) is ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(N)=N\O)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OLEJELNIQAKOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-3-21-14(19)10-8-5-4-7(2)6-9(8)22-13(10)16-12(18)11(15)17-20/h7,20H,3-6H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 53274986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).