[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate

C16H16N2O4S — CID 4828912

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C16H16N2O4S/c1-11(19)18-13-6-4-12(5-7-13)16(21)22-10-15(20)17-9-14-3-2-8-23-14/h2-8H,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyNQXFGJAOFPIPTE-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.18
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate (PubChem CID 4828912) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
PubChem CID4828912
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C16H16N2O4S/c1-11(19)18-13-6-4-12(5-7-13)16(21)22-10-15(20)17-9-14-3-2-8-23-14/h2-8H,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyNQXFGJAOFPIPTE-UHFFFAOYSA-N
XLogP2.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2391569
[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-thiophen-3-ylacetate
CID 7968658
2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 9460276
Methyl 4-{3-[(2-amino-3-ethoxy-3-oxopropyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}benzoate
CID 661740
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-[[1-Oxo-2-(3-oxo-2-thiomorpholinyl)ethyl]amino]benzoic acid ethyl ester
CID 666240
Ethyl 4-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-ylcarbonylamino)benzoate
CID 769095
4-Propionylamino-benzoic acid 2-oxo-2-thiophen-2-yl-ethyl ester
CID 952031

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate (CID 4828912) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate?
The InChIKey is NQXFGJAOFPIPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11(19)18-13-6-4-12(5-7-13)16(21)22-10-15(20)17-9-14-3-2-8-23-14/h2-8H,9-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate has a molecular weight of 332.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate is sourced from PubChem (CID 4828912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).