tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate

C26H24FN3O5S — CID 86758247

IUPACtert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2ccc(C#N)s2)cc1-c1ccccc1F
InChIInChI=1S/C26H24FN3O5S/c1-26(2,3)35-25(33)30-20-12-22(34-4)17(16-7-5-6-8-18(16)27)11-19(20)29-24(32)13-21(31)23-10-9-15(14-28)36-23/h5-12H,13H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyONKCKRLOTHLXEY-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.99
Rot. Bonds7

About tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate

tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate (PubChem CID 86758247) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate
PubChem CID86758247
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Nametert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2ccc(C#N)s2)cc1-c1ccccc1F
InChIInChI=1S/C26H24FN3O5S/c1-26(2,3)35-25(33)30-20-12-22(34-4)17(16-7-5-6-8-18(16)27)11-19(20)29-24(32)13-21(31)23-10-9-15(14-28)36-23/h5-12H,13H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyONKCKRLOTHLXEY-UHFFFAOYSA-N
XLogP5.99
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate
CID 86758251
[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid
CID 22224735
tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 86758267
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 86586819
[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
CID 22448687
tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate
CID 86758265
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588047
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate
CID 170800686
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate (CID 86758247) is tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate is COc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2ccc(C#N)s2)cc1-c1ccccc1F.
What is the InChIKey of tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate?
The InChIKey is ONKCKRLOTHLXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-26(2,3)35-25(33)30-20-12-22(34-4)17(16-7-5-6-8-18(16)27)11-19(20)29-24(32)13-21(31)23-10-9-15(14-28)36-23/h5-12H,13H2,1-4H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate?
tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate has a molecular weight of 509.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate is sourced from PubChem (CID 86758247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).