ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate

C12H15F3N2O3S — CID 122574769

IUPACethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-4-20-10(18)8-6(2)5-21-9(8)17-11(19)16-7(3)12(13,14)15/h5,7H,4H2,1-3H3,(H2,16,17,19)
InChIKeyAITBGHXPHRAOIZ-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.31
Rot. Bonds4

About ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate

ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate (PubChem CID 122574769) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
PubChem CID122574769
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Nameethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-4-20-10(18)8-6(2)5-21-9(8)17-11(19)16-7(3)12(13,14)15/h5,7H,4H2,1-3H3,(H2,16,17,19)
InChIKeyAITBGHXPHRAOIZ-UHFFFAOYSA-N
XLogP3.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate
CID 134305539
ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673
ethyl 2-[(2,2-dichloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777458
ethyl 2-(2-ethoxyethylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 122574677
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
ethyl 2-(cyclobutylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 134366408
ethyl 2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2807643
ethyl 2-[(2-methoxycyclopropyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 134366435
ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate
CID 137451606
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
methyl 2-[(3-ethoxycarbonylphenyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 175896622
ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate
CID 2807609

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate (CID 122574769) is ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(C)csc1NC(=O)NC(C)C(F)(F)F.
What is the InChIKey of ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate?
The InChIKey is AITBGHXPHRAOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-4-20-10(18)8-6(2)5-21-9(8)17-11(19)16-7(3)12(13,14)15/h5,7H,4H2,1-3H3,(H2,16,17,19).
What are the key properties of ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate?
ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate has a molecular weight of 324.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 122574769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).