ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride

C15H20ClN3O2S — CID 171151566

IUPACethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride
SMILESCCOC(=O)CC(N)=Nc1sc2c(c1C#N)CCCCC2.Cl
InChIInChI=1S/C15H19N3O2S.ClH/c1-2-20-14(19)8-13(17)18-15-11(9-16)10-6-4-3-5-7-12(10)21-15;/h2-8H2,1H3,(H2,17,18);1H
InChIKeyWEMJPNHXWILGIS-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.25
Rot. Bonds4

About ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride

ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride (PubChem CID 171151566) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride
PubChem CID171151566
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Nameethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride
SMILESCCOC(=O)CC(N)=Nc1sc2c(c1C#N)CCCCC2.Cl
InChIInChI=1S/C15H19N3O2S.ClH/c1-2-20-14(19)8-13(17)18-15-11(9-16)10-6-4-3-5-7-12(10)21-15;/h2-8H2,1H3,(H2,17,18);1H
InChIKeyWEMJPNHXWILGIS-UHFFFAOYSA-N
XLogP3.25
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5410183
ethyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate
CID 3119913
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
ethyl 1-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-4-carboxylate
CID 8931170
ethyl 2-[[(E)-4-amino-3-cyano-4-oxobut-2-en-2-yl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8024678
2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5410184
ethyl 2-[5-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387459
methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
CID 17387879
2-amino-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentanamide
CID 61260035
ethyl 4-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431216
ethyl (2R)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 7129809

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride (CID 171151566) is ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride is CCOC(=O)CC(N)=Nc1sc2c(c1C#N)CCCCC2.Cl.
What is the InChIKey of ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride?
The InChIKey is WEMJPNHXWILGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.ClH/c1-2-20-14(19)8-13(17)18-15-11(9-16)10-6-4-3-5-7-12(10)21-15;/h2-8H2,1H3,(H2,17,18);1H.
What are the key properties of ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride?
ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride has a molecular weight of 341.86 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride is sourced from PubChem (CID 171151566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).