ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate

C21H27NO4S — CID 978678

IUPACethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc(C)c1C
InChIInChI=1S/C21H27NO4S/c1-7-25-21(24)19-14(5)15(6)27-20(19)22-18(23)11-26-17-10-13(4)8-9-16(17)12(2)3/h8-10,12H,7,11H2,1-6H3,(H,22,23)
InChIKeyYONGGHGDZFTBGO-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.99
Rot. Bonds7

About ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 978678) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID978678
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc(C)c1C
InChIInChI=1S/C21H27NO4S/c1-7-25-21(24)19-14(5)15(6)27-20(19)22-18(23)11-26-17-10-13(4)8-9-16(17)12(2)3/h8-10,12H,7,11H2,1-6H3,(H,22,23)
InChIKeyYONGGHGDZFTBGO-UHFFFAOYSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate (CID 978678) is ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YONGGHGDZFTBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-7-25-21(24)19-14(5)15(6)27-20(19)22-18(23)11-26-17-10-13(4)8-9-16(17)12(2)3/h8-10,12H,7,11H2,1-6H3,(H,22,23).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 978678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).