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

C25H28FNO3S — CID 67606987

IUPAC(2S)-2-[4-(2-fluoro-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3sc4c(c23)CCCC4)c(F)c1
InChIInChI=1S/C25H28FNO3S/c1-13-10-11-15(17(26)12-13)20-19(22(24(28)29)30-25(3,4)5)14(2)27-23-21(20)16-8-6-7-9-18(16)31-23/h10-12,22H,6-9H2,1-5H3,(H,28,29)/t22-/m0/s1
InChIKeyRXKUZMGPMATVJK-QFIPXVFZSA-N
MW441.57 g/mol
LogP6.54
Rot. Bonds4

About (2S)-2-[4-(2-fluoro-4-methylphenyl)-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-(2-fluoro-4-methylphenyl)-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 67606987) has the molecular formula C25H28FNO3S and a molecular weight of 441.57 g/mol. Its IUPAC name is (2S)-2-[4-(2-fluoro-4-methylphenyl)-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-(2-fluoro-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID67606987
Molecular FormulaC25H28FNO3S
Molecular Weight441.57 g/mol
Exact Mass441.18
IUPAC Name(2S)-2-[4-(2-fluoro-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3sc4c(c23)CCCC4)c(F)c1
InChIInChI=1S/C25H28FNO3S/c1-13-10-11-15(17(26)12-13)20-19(22(24(28)29)30-25(3,4)5)14(2)27-23-21(20)16-8-6-7-9-18(16)31-23/h10-12,22H,6-9H2,1-5H3,(H,28,29)/t22-/m0/s1
InChIKeyRXKUZMGPMATVJK-QFIPXVFZSA-N
XLogP6.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(2-fluoro-4-methylphenyl)-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-(2-fluoro-4-methylphenyl)-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-(2-fluoro-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 67606987) is (2S)-2-[4-(2-fluoro-4-methylphenyl)-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-(2-fluoro-4-methylphenyl)-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-(2-fluoro-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3sc4c(c23)CCCC4)c(F)c1.
What is the InChIKey of (2S)-2-[4-(2-fluoro-4-methylphenyl)-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 RXKUZMGPMATVJK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28FNO3S/c1-13-10-11-15(17(26)12-13)20-19(22(24(28)29)30-25(3,4)5)14(2)27-23-21(20)16-8-6-7-9-18(16)31-23/h10-12,22H,6-9H2,1-5H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-(2-fluoro-4-methylphenyl)-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-(2-fluoro-4-methylphenyl)-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 441.57 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-fluoro-4-methylphenyl)-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 67606987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).