(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid

C25H26F3NO3S — CID 67607642

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1nc2sc3c(c2c(-c2ccc(C(F)(F)F)cc2)c1[C@H](OC(C)(C)C)C(=O)O)CCCC3
InChIInChI=1S/C25H26F3NO3S/c1-13-18(21(23(30)31)32-24(2,3)4)19(14-9-11-15(12-10-14)25(26,27)28)20-16-7-5-6-8-17(16)33-22(20)29-13/h9-12,21H,5-8H2,1-4H3,(H,30,31)/t21-/m0/s1
InChIKeyFTQISHKCVRYCHE-NRFANRHFSA-N
MW477.55 g/mol
LogP7.11
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 67607642) has the molecular formula C25H26F3NO3S and a molecular weight of 477.55 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID67607642
Molecular FormulaC25H26F3NO3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1nc2sc3c(c2c(-c2ccc(C(F)(F)F)cc2)c1[C@H](OC(C)(C)C)C(=O)O)CCCC3
InChIInChI=1S/C25H26F3NO3S/c1-13-18(21(23(30)31)32-24(2,3)4)19(14-9-11-15(12-10-14)25(26,27)28)20-16-7-5-6-8-17(16)33-22(20)29-13/h9-12,21H,5-8H2,1-4H3,(H,30,31)/t21-/m0/s1
InChIKeyFTQISHKCVRYCHE-NRFANRHFSA-N
XLogP7.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid (CID 67607642) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid is Cc1nc2sc3c(c2c(-c2ccc(C(F)(F)F)cc2)c1[C@H](OC(C)(C)C)C(=O)O)CCCC3.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is FTQISHKCVRYCHE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26F3NO3S/c1-13-18(21(23(30)31)32-24(2,3)4)19(14-9-11-15(12-10-14)25(26,27)28)20-16-7-5-6-8-17(16)33-22(20)29-13/h9-12,21H,5-8H2,1-4H3,(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid?
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 477.55 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[2-methyl-4-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 67607642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).