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

C25H27F2NO3S — CID 67609250

IUPAC(2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2sc3c(c2c(-c2ccc(C(F)F)cc2)c1[C@H](OC(C)(C)C)C(=O)O)CCCC3
InChIInChI=1S/C25H27F2NO3S/c1-13-18(21(24(29)30)31-25(2,3)4)19(14-9-11-15(12-10-14)22(26)27)20-16-7-5-6-8-17(16)32-23(20)28-13/h9-12,21-22H,5-8H2,1-4H3,(H,29,30)/t21-/m0/s1
InChIKeyDZXJFXLZYFOAIL-NRFANRHFSA-N
MW459.56 g/mol
LogP7.03
Rot. Bonds5

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

(2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 67609250) has the molecular formula C25H27F2NO3S and a molecular weight of 459.56 g/mol. Its IUPAC name is (2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID67609250
Molecular FormulaC25H27F2NO3S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name(2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2sc3c(c2c(-c2ccc(C(F)F)cc2)c1[C@H](OC(C)(C)C)C(=O)O)CCCC3
InChIInChI=1S/C25H27F2NO3S/c1-13-18(21(24(29)30)31-25(2,3)4)19(14-9-11-15(12-10-14)22(26)27)20-16-7-5-6-8-17(16)32-23(20)28-13/h9-12,21-22H,5-8H2,1-4H3,(H,29,30)/t21-/m0/s1
InChIKeyDZXJFXLZYFOAIL-NRFANRHFSA-N
XLogP7.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 67609250) is (2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2sc3c(c2c(-c2ccc(C(F)F)cc2)c1[C@H](OC(C)(C)C)C(=O)O)CCCC3.
What is the InChIKey of (2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DZXJFXLZYFOAIL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27F2NO3S/c1-13-18(21(24(29)30)31-25(2,3)4)19(14-9-11-15(12-10-14)22(26)27)20-16-7-5-6-8-17(16)32-23(20)28-13/h9-12,21-22H,5-8H2,1-4H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 459.56 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(difluoromethyl)phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 67609250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).