ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate

C15H14N2O2S — CID 79613906

IUPACethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(C#N)cs2)cc1
InChIInChI=1S/C15H14N2O2S/c1-2-19-15(18)12-3-5-13(6-4-12)17-9-14-7-11(8-16)10-20-14/h3-7,10,17H,2,9H2,1H3
InChIKeyJCEHSSPVKSXNHO-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.41
Rot. Bonds5

About ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate

ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate (PubChem CID 79613906) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
PubChem CID79613906
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Nameethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(C#N)cs2)cc1
InChIInChI=1S/C15H14N2O2S/c1-2-19-15(18)12-3-5-13(6-4-12)17-9-14-7-11(8-16)10-20-14/h3-7,10,17H,2,9H2,1H3
InChIKeyJCEHSSPVKSXNHO-UHFFFAOYSA-N
XLogP3.41
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79610904
ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79610647
5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79606563
5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
CID 79613664
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid
CID 79614253
2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
CID 79613768
4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide
CID 79612284
3-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-4-methylbenzamide
CID 79611702
methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79613574
ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate (CID 79613906) is ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2cc(C#N)cs2)cc1.
What is the InChIKey of ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate?
The InChIKey is JCEHSSPVKSXNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-2-19-15(18)12-3-5-13(6-4-12)17-9-14-7-11(8-16)10-20-14/h3-7,10,17H,2,9H2,1H3.
What are the key properties of ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate?
ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate has a molecular weight of 286.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 79613906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).