[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate

C18H19N3O3S — CID 2453110

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H19N3O3S/c1-3-21(4-2)15-7-5-13(6-8-15)18(23)24-12-16(22)20-17-14(11-19)9-10-25-17/h5-10H,3-4,12H2,1-2H3,(H,20,22)
InChIKeyHDNNRQLNHYRTLN-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.26
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate (PubChem CID 2453110) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
PubChem CID2453110
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H19N3O3S/c1-3-21(4-2)15-7-5-13(6-8-15)18(23)24-12-16(22)20-17-14(11-19)9-10-25-17/h5-10H,3-4,12H2,1-2H3,(H,20,22)
InChIKeyHDNNRQLNHYRTLN-UHFFFAOYSA-N
XLogP3.26
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2329433
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid propyl ester
CID 2273311
2-Oxo-2-(2-thienyl)ethyl 4-(dimethylamino)benzoate
CID 648435
4-Propionylamino-benzoic acid 2-oxo-2-thiophen-2-yl-ethyl ester
CID 952031
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2410928
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2411910
Ethyl 4-({[[2-(dimethylamino)ethyl](thien-2-ylmethyl)amino]carbonothioyl}amino)benzoate
CID 4342519
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
CID 4828912
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352144
Ethyl 4-({[(3-pyrrolidin-1-ylpropyl)(thien-2-ylmethyl)amino]carbonothioyl}amino)benzoate
CID 16193178

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate (CID 2453110) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate?
The InChIKey is HDNNRQLNHYRTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-21(4-2)15-7-5-13(6-8-15)18(23)24-12-16(22)20-17-14(11-19)9-10-25-17/h5-10H,3-4,12H2,1-2H3,(H,20,22).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate has a molecular weight of 357.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 2453110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).