2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate

C18H25F3N2O6S — CID 118016199

IUPAC2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)NCC(OC)C(F)(F)F)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C18H25F3N2O6S/c1-7-28-14(24)11-9(2)12(15(25)29-17(3,4)5)30-13(11)23-16(26)22-8-10(27-6)18(19,20)21/h10H,7-8H2,1-6H3,(H2,22,23,26)
InChIKeyCIWPBBLNEHTCCX-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.89
Rot. Bonds7

About 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate (PubChem CID 118016199) has the molecular formula C18H25F3N2O6S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate
PubChem CID118016199
Molecular FormulaC18H25F3N2O6S
Molecular Weight454.47 g/mol
Exact Mass454.14
IUPAC Name2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)NCC(OC)C(F)(F)F)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C18H25F3N2O6S/c1-7-28-14(24)11-9(2)12(15(25)29-17(3,4)5)30-13(11)23-16(26)22-8-10(27-6)18(19,20)21/h10H,7-8H2,1-6H3,(H2,22,23,26)
InChIKeyCIWPBBLNEHTCCX-UHFFFAOYSA-N
XLogP3.89
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 118016367
diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate
CID 134305539
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
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 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4598318
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 5206051
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652292
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 87894756

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate (CID 118016199) is 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)NCC(OC)C(F)(F)F)sc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is CIWPBBLNEHTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O6S/c1-7-28-14(24)11-9(2)12(15(25)29-17(3,4)5)30-13(11)23-16(26)22-8-10(27-6)18(19,20)21/h10H,7-8H2,1-6H3,(H2,22,23,26).
What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 454.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 118016199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).