2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C21H23NO3S — CID 71526739

IUPAC2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)cnc3sc(C)cc23)cc1
InChIInChI=1S/C21H23NO3S/c1-12-6-8-14(9-7-12)17-15-10-13(2)26-19(15)22-11-16(17)18(20(23)24)25-21(3,4)5/h6-11,18H,1-5H3,(H,23,24)
InChIKeyPVSQXVKCMKXSQV-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.52
Rot. Bonds4

About 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71526739) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71526739
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)cnc3sc(C)cc23)cc1
InChIInChI=1S/C21H23NO3S/c1-12-6-8-14(9-7-12)17-15-10-13(2)26-19(15)22-11-16(17)18(20(23)24)25-21(3,4)5/h6-11,18H,1-5H3,(H,23,24)
InChIKeyPVSQXVKCMKXSQV-UHFFFAOYSA-N
XLogP5.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-tert-butoxy-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-pyridyl)-3-thienyl]acetic acid
CID 74221510
tert-Butoxy[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-3-yl]acetic acid
CID 66597225
2-[2-Methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]pentanoic acid
CID 71526738
Cyclohexyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
CID 45881926
tert-Butoxy[2-methyl-4-(6-methylpyridin-3-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-3-yl]acetic acid
CID 49806338
Ethoxy[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-3-yl]acetic acid
CID 49806581
tert-Butoxy[2-methyl-4-(pyridin-3-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-3-yl]acetic acid
CID 49806711
2-Tert-butoxy-2-[2-methyl-4-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-b]pyridin-3-yl]acetic acid
CID 49804859
tert-Butoxy[2-methyl-4-(phenylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-3-yl]acetic acid
CID 49806458
(2S)-2-tert-butoxy-2-[4-(2-fluoro-4-methyl-phenyl)-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-b]pyridin-3-yl]acetic acid
CID 67606987
(2S)-2-tert-butoxy-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-b]pyridin-3-yl]acetic acid
CID 67607642
(2S)-2-tert-butoxy-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-b]pyridin-3-yl]acetic acid
CID 67609250

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71526739) is 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)cnc3sc(C)cc23)cc1.
What is the InChIKey of 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PVSQXVKCMKXSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-12-6-8-14(9-7-12)17-15-10-13(2)26-19(15)22-11-16(17)18(20(23)24)25-21(3,4)5/h6-11,18H,1-5H3,(H,23,24).
What are the key properties of 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 369.49 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71526739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).