2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate

C16H23NO5S — CID 19376796

IUPAC2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)sc(C(=O)OC(C)(C)C)c1NC(=O)CC
InChIInChI=1S/C16H23NO5S/c1-7-10(18)17-12-11(14(19)21-8-2)9(3)23-13(12)15(20)22-16(4,5)6/h7-8H2,1-6H3,(H,17,18)
InChIKeyASXGUWIDJSBMAR-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.54
Rot. Bonds5

About 2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 19376796) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate
PubChem CID19376796
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)sc(C(=O)OC(C)(C)C)c1NC(=O)CC
InChIInChI=1S/C16H23NO5S/c1-7-10(18)17-12-11(14(19)21-8-2)9(3)23-13(12)15(20)22-16(4,5)6/h7-8H2,1-6H3,(H,17,18)
InChIKeyASXGUWIDJSBMAR-UHFFFAOYSA-N
XLogP3.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-amino 4-O-ethyl 3-tert-butyl-5-methylthiophene-2,4-dicarboxylate
CID 19376808
ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate
CID 146205474
7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-thieno[2,3-b]pyridine-3,7-dicarboxylate
CID 156754769
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 6182085
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
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-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate
CID 118016199
ethyl 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 24630656
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 5206051
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
ethyl (5S)-5-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 930585

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate (CID 19376796) is 2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1c(C)sc(C(=O)OC(C)(C)C)c1NC(=O)CC.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is ASXGUWIDJSBMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-7-10(18)17-12-11(14(19)21-8-2)9(3)23-13(12)15(20)22-16(4,5)6/h7-8H2,1-6H3,(H,17,18).
What are the key properties of 2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 5-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 341.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 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-methyl-3-(propanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19376796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).