ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

C21H21N3O3S — CID 25155956

IUPACethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
InChIKeyOQUHEOGMDDNVOX-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.50
Rot. Bonds6

About ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 25155956) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID25155956
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25)
InChIKeyOQUHEOGMDDNVOX-UHFFFAOYSA-N
XLogP4.50
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 25155956) is ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is CCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is OQUHEOGMDDNVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-27-21(26)23-13-14-5-7-15(8-6-14)20(25)24-18-12-16(9-10-17(18)22)19-4-3-11-28-19/h3-12H,2,13,22H2,1H3,(H,23,26)(H,24,25).
What are the key properties of ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 25155956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).