ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate

C12H17N2O2S+ — CID 3255603

IUPACethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1C1CC[NH+]2CC1
InChIInChI=1S/C12H16N2O2S/c1-2-16-12(15)9-8-7-3-5-14(6-4-7)11(8)17-10(9)13/h7H,2-6,13H2,1H3/p+1
InChIKeyVEEARKIVPVIRAK-UHFFFAOYSA-O
MW253.35 g/mol
LogP0.91
Rot. Bonds2

About ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate

ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate (PubChem CID 3255603) has the molecular formula C12H17N2O2S+ and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
PubChem CID3255603
Molecular FormulaC12H17N2O2S+
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC Nameethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1C1CC[NH+]2CC1
InChIInChI=1S/C12H16N2O2S/c1-2-16-12(15)9-8-7-3-5-14(6-4-7)11(8)17-10(9)13/h7H,2-6,13H2,1H3/p+1
InChIKeyVEEARKIVPVIRAK-UHFFFAOYSA-O
XLogP0.91
TPSA56.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine-3-carboxylate
CID 70457189
ethyl 2-amino-4-cyclopropylthiophene-3-carboxylate;hydrochloride
CID 163326154
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
ethyl 3,6-dichloro-5-cyclopropylpyridazine-4-carboxylate
CID 171935288
ethyl 5-amino-3-cyclopropylthiophene-2-carboxylate
CID 136575637
diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate
CID 42656877
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
ethyl 2-amino-4-(3,3-difluorocyclobutyl)thiophene-3-carboxylate
CID 139391371
ethyl 3-amino-4-cyclopropyl-5-(propan-2-ylamino)thiophene-2-carboxylate
CID 103423228
ethyl 3-amino-4-cyclopropyl-5-[2-(dimethylamino)propylamino]thiophene-2-carboxylate
CID 103506893
diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate
CID 68909950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate (CID 3255603) is ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate is CCOC(=O)c1c(N)sc2c1C1CC[NH+]2CC1.
What is the InChIKey of ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
The InChIKey is VEEARKIVPVIRAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O2S/c1-2-16-12(15)9-8-7-3-5-14(6-4-7)11(8)17-10(9)13/h7H,2-6,13H2,1H3/p+1.
What are the key properties of ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate?
ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 3255603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).