tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate

C23H24N2O5S — CID 10670773

IUPACtert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate
SMILESCc1c(C(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2)oc2ccc(C(N)=S)cc12
InChIInChI=1S/C23H24N2O5S/c1-13-17-11-14(21(24)31)5-10-18(17)29-20(13)22(27)25-15-6-8-16(9-7-15)28-12-19(26)30-23(2,3)4/h5-11H,12H2,1-4H3,(H2,24,31)(H,25,27)
InChIKeyWTBDOBYRLPFROF-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate

tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate (PubChem CID 10670773) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate
PubChem CID10670773
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Nametert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate
SMILESCc1c(C(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2)oc2ccc(C(N)=S)cc12
InChIInChI=1S/C23H24N2O5S/c1-13-17-11-14(21(24)31)5-10-18(17)29-20(13)22(27)25-15-6-8-16(9-7-15)28-12-19(26)30-23(2,3)4/h5-11H,12H2,1-4H3,(H2,24,31)(H,25,27)
InChIKeyWTBDOBYRLPFROF-UHFFFAOYSA-N
XLogP4.35
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-carbamimidoyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetic acid
CID 10090365
tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate
CID 10574395
tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate
CID 67721890
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
N-(4-acetamidophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8701405
5-methoxy-3-methyl-N-[4-(methylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 8700218
N-(4-chlorophenyl)-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
CID 9073189
5-ethyl-3-methyl-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19241097
N-(4-acetylphenyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 7464080
N-[4-(2-hydroxyethyl)phenyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 110922986
5-bromo-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 2469337
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate (CID 10670773) is tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate is Cc1c(C(=O)Nc2ccc(OCC(=O)OC(C)(C)C)cc2)oc2ccc(C(N)=S)cc12.
What is the InChIKey of tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate?
The InChIKey is WTBDOBYRLPFROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-13-17-11-14(21(24)31)5-10-18(17)29-20(13)22(27)25-15-6-8-16(9-7-15)28-12-19(26)30-23(2,3)4/h5-11H,12H2,1-4H3,(H2,24,31)(H,25,27).
What are the key properties of tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate?
tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate has a molecular weight of 440.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 10670773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).