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

C16H16N2O2S — CID 79610904

IUPACpropan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NCc2cc(C#N)cs2)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(2)20-16(19)13-3-5-14(6-4-13)18-9-15-7-12(8-17)10-21-15/h3-7,10-11,18H,9H2,1-2H3
InChIKeyIGNVODYLCIWORN-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.80
Rot. Bonds5

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

propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate (PubChem CID 79610904) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
PubChem CID79610904
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namepropan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NCc2cc(C#N)cs2)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(2)20-16(19)13-3-5-14(6-4-13)18-9-15-7-12(8-17)10-21-15/h3-7,10-11,18H,9H2,1-2H3
InChIKeyIGNVODYLCIWORN-UHFFFAOYSA-N
XLogP3.80
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79613906
4-[(4-cyanothiophen-2-yl)methylamino]-N-cyclopropylbenzamide
CID 79611124
5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
CID 79613664
3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid
CID 79614253
propan-2-yl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 60941068
5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile
CID 79614426
propan-2-yl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43684030
methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79613574
N-[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]furan-3-carboxamide
CID 75385267
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
CID 103724191
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115925174

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate?
The IUPAC name of propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate (CID 79610904) is propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate is CC(C)OC(=O)c1ccc(NCc2cc(C#N)cs2)cc1.
What is the InChIKey of propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate?
The InChIKey is IGNVODYLCIWORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11(2)20-16(19)13-3-5-14(6-4-13)18-9-15-7-12(8-17)10-21-15/h3-7,10-11,18H,9H2,1-2H3.
What are the key properties of propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate?
propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate has a molecular weight of 300.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 79610904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).