methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate

C17H14N2O2S — CID 17387879

IUPACmethyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C17H14N2O2S/c1-21-17(20)12-7-5-11(6-8-12)10-19-16-14(9-18)13-3-2-4-15(13)22-16/h5-8,10H,2-4H2,1H3/b19-10+
InChIKeyIZMGRWLGTZIBRR-VXLYETTFSA-N
MW310.38 g/mol
LogP3.65
Rot. Bonds3

About methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate

methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate (PubChem CID 17387879) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
PubChem CID17387879
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Namemethyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C17H14N2O2S/c1-21-17(20)12-7-5-11(6-8-12)10-19-16-14(9-18)13-3-2-4-15(13)22-16/h5-8,10H,2-4H2,1H3/b19-10+
InChIKeyIZMGRWLGTZIBRR-VXLYETTFSA-N
XLogP3.65
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate with MolForge

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Related Compounds

[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 23938959
2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126171324
2-[(2-hydroxy-3-methylphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 3790591
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1274791
2-[(4-chloro-3-nitrophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 904192
2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 56695581
N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
CID 132815090
2-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135579139
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844179
propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
CID 50885949
2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 137022021

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate (CID 17387879) is methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate is COC(=O)c1ccc(/C=N/c2sc3c(c2C#N)CCC3)cc1.
What is the InChIKey of methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate?
The InChIKey is IZMGRWLGTZIBRR-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-21-17(20)12-7-5-11(6-8-12)10-19-16-14(9-18)13-3-2-4-15(13)22-16/h5-8,10H,2-4H2,1H3/b19-10+.
What are the key properties of methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate?
methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate has a molecular weight of 310.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate is sourced from PubChem (CID 17387879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).