[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate

C20H24N3O4S+ — CID 9473606

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
SMILESO=C(COC(=O)c1ccc(C[NH+]2CCCC2)cc1)NC(=O)NCc1cccs1
InChIInChI=1S/C20H23N3O4S/c24-18(22-20(26)21-12-17-4-3-11-28-17)14-27-19(25)16-7-5-15(6-8-16)13-23-9-1-2-10-23/h3-8,11H,1-2,9-10,12-14H2,(H2,21,22,24,26)/p+1
InChIKeyUBQSKAOLKISPKY-UHFFFAOYSA-O
MW402.50 g/mol
LogP1.11
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate (PubChem CID 9473606) has the molecular formula C20H24N3O4S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
PubChem CID9473606
Molecular FormulaC20H24N3O4S+
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
SMILESO=C(COC(=O)c1ccc(C[NH+]2CCCC2)cc1)NC(=O)NCc1cccs1
InChIInChI=1S/C20H23N3O4S/c24-18(22-20(26)21-12-17-4-3-11-28-17)14-27-19(25)16-7-5-15(6-8-16)13-23-9-1-2-10-23/h3-8,11H,1-2,9-10,12-14H2,(H2,21,22,24,26)/p+1
InChIKeyUBQSKAOLKISPKY-UHFFFAOYSA-O
XLogP1.11
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ylmethyl)benzoate
CID 9473607
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 27028616
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate
CID 27270268
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55445341
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 27213915
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55522584
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
CID 9473621
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 27717102
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 27028526
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dichlorobenzoate
CID 27213023
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7768832
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768496

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate (CID 9473606) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate is O=C(COC(=O)c1ccc(C[NH+]2CCCC2)cc1)NC(=O)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate?
The InChIKey is UBQSKAOLKISPKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O4S/c24-18(22-20(26)21-12-17-4-3-11-28-17)14-27-19(25)16-7-5-15(6-8-16)13-23-9-1-2-10-23/h3-8,11H,1-2,9-10,12-14H2,(H2,21,22,24,26)/p+1.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate has a molecular weight of 402.50 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate is sourced from PubChem (CID 9473606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).