2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate

C22H27FN2O5S — CID 118016367

IUPAC2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)NCCc2ccccc2F)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C22H27FN2O5S/c1-6-29-19(26)16-13(2)17(20(27)30-22(3,4)5)31-18(16)25-21(28)24-12-11-14-9-7-8-10-15(14)23/h7-10H,6,11-12H2,1-5H3,(H2,24,25,28)
InChIKeyLJMBNBDYGXTCKB-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.69
Rot. Bonds7

About 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 118016367) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID118016367
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)NCCc2ccccc2F)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C22H27FN2O5S/c1-6-29-19(26)16-13(2)17(20(27)30-22(3,4)5)31-18(16)25-21(28)24-12-11-14-9-7-8-10-15(14)23/h7-10H,6,11-12H2,1-5H3,(H2,24,25,28)
InChIKeyLJMBNBDYGXTCKB-UHFFFAOYSA-N
XLogP4.69
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate
CID 118016199
2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 21030743
diethyl 5-[[2-[(2-fluorophenyl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18224647
ethyl 2-[2-(2-fluorophenyl)ethylcarbamoylamino]acetate
CID 43385174
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 6182085
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 5206051
2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4598318
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783
2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5176489
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 118016367) is 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)NCCc2ccccc2F)sc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is LJMBNBDYGXTCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-6-29-19(26)16-13(2)17(20(27)30-22(3,4)5)31-18(16)25-21(28)24-12-11-14-9-7-8-10-15(14)23/h7-10H,6,11-12H2,1-5H3,(H2,24,25,28).
What are the key properties of 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 450.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 118016367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).