ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate

C20H25NO3S — CID 10832329

IUPACethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate
SMILESCCOC(=O)CC(C)(C)CC(=O)c1sc(-c2ccccc2)cc1NC
InChIInChI=1S/C20H25NO3S/c1-5-24-18(23)13-20(2,3)12-16(22)19-15(21-4)11-17(25-19)14-9-7-6-8-10-14/h6-11,21H,5,12-13H2,1-4H3
InChIKeyXQNAFQNGYDAILX-UHFFFAOYSA-N
MW359.49 g/mol
LogP5.01
Rot. Bonds8

About ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate

ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate (PubChem CID 10832329) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate
PubChem CID10832329
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Nameethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate
SMILESCCOC(=O)CC(C)(C)CC(=O)c1sc(-c2ccccc2)cc1NC
InChIInChI=1S/C20H25NO3S/c1-5-24-18(23)13-20(2,3)12-16(22)19-15(21-4)11-17(25-19)14-9-7-6-8-10-14/h6-11,21H,5,12-13H2,1-4H3
InChIKeyXQNAFQNGYDAILX-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate?
The IUPAC name of ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate (CID 10832329) is ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate?
The canonical SMILES for ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate is CCOC(=O)CC(C)(C)CC(=O)c1sc(-c2ccccc2)cc1NC.
What is the InChIKey of ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate?
The InChIKey is XQNAFQNGYDAILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-5-24-18(23)13-20(2,3)12-16(22)19-15(21-4)11-17(25-19)14-9-7-6-8-10-14/h6-11,21H,5,12-13H2,1-4H3.
What are the key properties of ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate?
ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate has a molecular weight of 359.49 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate is sourced from PubChem (CID 10832329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).