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

C28H32FNO4S — CID 141340191

IUPAC2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1C(OC(C)(C)C)C(=O)O)SC1CCCC=C21
InChIInChI=1S/C28H32FNO4S/c1-14-16-10-8-12-33-24(16)19(29)13-18(14)22-21(25(27(31)32)34-28(3,4)5)15(2)30-23-17-9-6-7-11-20(17)35-26(22)23/h9,13,20,25H,6-8,10-12H2,1-5H3,(H,31,32)
InChIKeyQHJPZFNJFWLGGE-UHFFFAOYSA-N
MW497.63 g/mol
LogP6.81
Rot. Bonds4

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 141340191) has the molecular formula C28H32FNO4S and a molecular weight of 497.63 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID141340191
Molecular FormulaC28H32FNO4S
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1C(OC(C)(C)C)C(=O)O)SC1CCCC=C21
InChIInChI=1S/C28H32FNO4S/c1-14-16-10-8-12-33-24(16)19(29)13-18(14)22-21(25(27(31)32)34-28(3,4)5)15(2)30-23-17-9-6-7-11-20(17)35-26(22)23/h9,13,20,25H,6-8,10-12H2,1-5H3,(H,31,32)
InChIKeyQHJPZFNJFWLGGE-UHFFFAOYSA-N
XLogP6.81
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-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 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 141340191) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(-c3cc(F)c4c(c3C)CCCO4)c1C(OC(C)(C)C)C(=O)O)SC1CCCC=C21.
What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QHJPZFNJFWLGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4S/c1-14-16-10-8-12-33-24(16)19(29)13-18(14)22-21(25(27(31)32)34-28(3,4)5)15(2)30-23-17-9-6-7-11-20(17)35-26(22)23/h9,13,20,25H,6-8,10-12H2,1-5H3,(H,31,32).
What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 497.63 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 141340191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).