ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate

C19H22N2O5S — CID 108932322

IUPACethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)Cc2cccs2)cc1
InChIInChI=1S/C19H22N2O5S/c1-2-25-19(24)26-15-8-6-14(7-9-15)18(23)21-11-4-10-20-17(22)13-16-5-3-12-27-16/h3,5-9,12H,2,4,10-11,13H2,1H3,(H,20,22)(H,21,23)
InChIKeyZNWYMKWWGCUVNF-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.76
Rot. Bonds9

About ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate

ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate (PubChem CID 108932322) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
PubChem CID108932322
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Nameethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)Cc2cccs2)cc1
InChIInChI=1S/C19H22N2O5S/c1-2-25-19(24)26-15-8-6-14(7-9-15)18(23)21-11-4-10-20-17(22)13-16-5-3-12-27-16/h3,5-9,12H,2,4,10-11,13H2,1H3,(H,20,22)(H,21,23)
InChIKeyZNWYMKWWGCUVNF-UHFFFAOYSA-N
XLogP2.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
ethyl [4-[[3-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932014
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
ethyl [4-[2-[(2-phenoxyacetyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108929821
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
ethyl [4-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932308
ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929834
ethyl [4-[2-[(2-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537547
ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932294

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate (CID 108932322) is ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)Cc2cccs2)cc1.
What is the InChIKey of ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate?
The InChIKey is ZNWYMKWWGCUVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-2-25-19(24)26-15-8-6-14(7-9-15)18(23)21-11-4-10-20-17(22)13-16-5-3-12-27-16/h3,5-9,12H,2,4,10-11,13H2,1H3,(H,20,22)(H,21,23).
What are the key properties of ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate?
ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate has a molecular weight of 390.46 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).