ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine

C16H27NO2S — CID 158267288

IUPACethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESCCCC(C)(C)C(=O)OCC.c1cc2c(s1)CCNC2
InChIInChI=1S/C9H18O2.C7H9NS/c1-5-7-9(3,4)8(10)11-6-2;1-3-8-5-6-2-4-9-7(1)6/h5-7H2,1-4H3;2,4,8H,1,3,5H2
InChIKeyGIPJGFVJBLRLFM-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.77
Rot. Bonds4

About ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine

ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine (PubChem CID 158267288) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine.

Molecular Properties

Compound Nameethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine
PubChem CID158267288
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Nameethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESCCCC(C)(C)C(=O)OCC.c1cc2c(s1)CCNC2
InChIInChI=1S/C9H18O2.C7H9NS/c1-5-7-9(3,4)8(10)11-6-2;1-3-8-5-6-2-4-9-7(1)6/h5-7H2,1-4H3;2,4,8H,1,3,5H2
InChIKeyGIPJGFVJBLRLFM-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The IUPAC name of ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine (CID 158267288) is ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine.
What is the SMILES notation for ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The canonical SMILES for ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine is CCCC(C)(C)C(=O)OCC.c1cc2c(s1)CCNC2.
What is the InChIKey of ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The InChIKey is GIPJGFVJBLRLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C7H9NS/c1-5-7-9(3,4)8(10)11-6-2;1-3-8-5-6-2-4-9-7(1)6/h5-7H2,1-4H3;2,4,8H,1,3,5H2.
What are the key properties of ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine has a molecular weight of 297.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethylpentanoate;4,5,6,7-tetrahydrothieno[3,2-c]pyridine is sourced from PubChem (CID 158267288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).