3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane

C21H22N2O2S — CID 145158144

IUPAC3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane
SMILESCC.CC(C)(Cc1cc2cncc(-c3ccc(C#N)cc3)c2s1)C(=O)O
InChIInChI=1S/C19H16N2O2S.C2H6/c1-19(2,18(22)23)8-15-7-14-10-21-11-16(17(14)24-15)13-5-3-12(9-20)4-6-13;1-2/h3-7,10-11H,8H2,1-2H3,(H,22,23);1-2H3
InChIKeyZTWYTEUDGHZZSB-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.51
Rot. Bonds4

About 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane

3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane (PubChem CID 145158144) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane.

Molecular Properties

Compound Name3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane
PubChem CID145158144
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane
SMILESCC.CC(C)(Cc1cc2cncc(-c3ccc(C#N)cc3)c2s1)C(=O)O
InChIInChI=1S/C19H16N2O2S.C2H6/c1-19(2,18(22)23)8-15-7-14-10-21-11-16(17(14)24-15)13-5-3-12(9-20)4-6-13;1-2/h3-7,10-11H,8H2,1-2H3,(H,22,23);1-2H3
InChIKeyZTWYTEUDGHZZSB-UHFFFAOYSA-N
XLogP5.51
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;2-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]acetic acid;3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;3-[4-[(2,6-dichlorophenyl)methyl]-1-benzothiophen-2-yl]propanoic acid;3-[7-[(2,6-dichlorophenyl)methyl]-1-benzothiophen-2-yl]propanoic acid
CID 162088401
(2R)-2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoic acid
CID 122582114
3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 150624746
2-[[4-(4-cyanophenyl)isoquinolin-6-yl]-methylamino]-2-oxoacetic acid
CID 122582124
4-[2-(2-hydroxyethyl)thieno[3,2-c]pyridin-7-yl]naphthalene-1-carbonitrile
CID 134220468
4-[1-(2,2-dimethylpropanoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 176882129
ethyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]butanoate;ethyl 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoate;ethyl 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoate;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate;methyl 3-[4-[(2,6-dichlorophenyl)methyl]-1-benzothiophen-2-yl]-2,2-dimethylpropanoate
CID 159055520
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile
CID 159598328
4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
CID 42636825
2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048315
4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299927

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane?
The IUPAC name of 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane (CID 145158144) is 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane.
What is the SMILES notation for 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane?
The canonical SMILES for 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane is CC.CC(C)(Cc1cc2cncc(-c3ccc(C#N)cc3)c2s1)C(=O)O.
What is the InChIKey of 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane?
The InChIKey is ZTWYTEUDGHZZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S.C2H6/c1-19(2,18(22)23)8-15-7-14-10-21-11-16(17(14)24-15)13-5-3-12(9-20)4-6-13;1-2/h3-7,10-11H,8H2,1-2H3,(H,22,23);1-2H3.
What are the key properties of 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane?
3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane has a molecular weight of 366.49 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]-2,2-dimethylpropanoic acid;ethane is sourced from PubChem (CID 145158144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).