(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C20H23NO5S — CID 8647141

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCCCC(=O)c2cccs2)cc1
InChIInChI=1S/C20H23NO5S/c1-20(2,3)26-19(24)21-15-10-8-14(9-11-15)18(23)25-12-4-6-16(22)17-7-5-13-27-17/h5,7-11,13H,4,6,12H2,1-3H3,(H,21,24)
InChIKeyJYELRFDZJMTHEW-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.91
Rot. Bonds7

About (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8647141) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8647141
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCCCC(=O)c2cccs2)cc1
InChIInChI=1S/C20H23NO5S/c1-20(2,3)26-19(24)21-15-10-8-14(9-11-15)18(23)25-12-4-6-16(22)17-7-5-13-27-17/h5,7-11,13H,4,6,12H2,1-3H3,(H,21,24)
InChIKeyJYELRFDZJMTHEW-UHFFFAOYSA-N
XLogP4.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
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-thiophen-2-ylethyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646710
(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate
CID 7842385
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate
CID 132578613
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
prop-2-ynyl 4-(thiophene-2-carbonylamino)benzoate
CID 47110953
2-acetamidoethyl 4-(thiophene-2-carbonylamino)benzoate
CID 9441875
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
tert-butyl N-[4-(2-thiophen-2-ylethylcarbamoyl)phenyl]carbamate
CID 27770407
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
tert-butyl N-[4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamoyl]phenyl]carbamate
CID 17467084
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
4-(4-oxo-4-thiophen-2-ylbutoxy)benzamide
CID 62031014

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8647141) is (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(C(=O)OCCCC(=O)c2cccs2)cc1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is JYELRFDZJMTHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-20(2,3)26-19(24)21-15-10-8-14(9-11-15)18(23)25-12-4-6-16(22)17-7-5-13-27-17/h5,7-11,13H,4,6,12H2,1-3H3,(H,21,24).
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 389.47 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8647141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).