[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate

C20H24N2O5S — CID 18202688

IUPAC[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(C)OCCCNC(=O)COC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H24N2O5S/c1-14(2)26-11-4-10-21-18(23)13-27-20(25)15-6-8-16(9-7-15)22-19(24)17-5-3-12-28-17/h3,5-9,12,14H,4,10-11,13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyALICAWIZNLQQFS-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.09
Rot. Bonds10

About [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate

[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 18202688) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID18202688
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(C)OCCCNC(=O)COC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H24N2O5S/c1-14(2)26-11-4-10-21-18(23)13-27-20(25)15-6-8-16(9-7-15)22-19(24)17-5-3-12-28-17/h3,5-9,12,14H,4,10-11,13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyALICAWIZNLQQFS-UHFFFAOYSA-N
XLogP3.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate
CID 9016157
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815212
2-acetamidoethyl 4-(thiophene-2-carbonylamino)benzoate
CID 9441875
2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
CID 18122532
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118695
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815244
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
CID 9201990
N-[4-(3-butoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27682888
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 18272291
[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029130
ethyl 2-[[2-[4-(thiophene-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 43029129

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate (CID 18202688) is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate is CC(C)OCCCNC(=O)COC(=O)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is ALICAWIZNLQQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14(2)26-11-4-10-21-18(23)13-27-20(25)15-6-8-16(9-7-15)22-19(24)17-5-3-12-28-17/h3,5-9,12,14H,4,10-11,13H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate?
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 404.49 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 18202688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).