ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate

C13H15NO4S — CID 156696206

IUPACethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC1(CC2)OC=CO1
InChIInChI=1S/C13H15NO4S/c1-2-16-12(15)10-8-7-13(17-5-6-18-13)4-3-9(8)19-11(10)14/h5-6H,2-4,7,14H2,1H3
InChIKeyDOZWPOQPAVEDNI-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.21
Rot. Bonds2

About ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate

ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate (PubChem CID 156696206) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
PubChem CID156696206
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Nameethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC1(CC2)OC=CO1
InChIInChI=1S/C13H15NO4S/c1-2-16-12(15)10-8-7-13(17-5-6-18-13)4-3-9(8)19-11(10)14/h5-6H,2-4,7,14H2,1H3
InChIKeyDOZWPOQPAVEDNI-UHFFFAOYSA-N
XLogP2.21
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536
diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
CID 13072081
ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3456646
ethyl 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
propyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4551419
ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 68775827
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167682090
ethyl 2-amino-6-(cyanomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098093
ethyl 2-amino-6-(2-methoxyethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 155090726
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130240286
ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 22464681
ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate
CID 15892493

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?
The IUPAC name of ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate (CID 156696206) is ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?
The canonical SMILES for ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate is CCOC(=O)c1c(N)sc2c1CC1(CC2)OC=CO1.
What is the InChIKey of ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?
The InChIKey is DOZWPOQPAVEDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-16-12(15)10-8-7-13(17-5-6-18-13)4-3-9(8)19-11(10)14/h5-6H,2-4,7,14H2,1H3.
What are the key properties of ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?
ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate is sourced from PubChem (CID 156696206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).