2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid

C29H25F4NO4S — CID 168874153

IUPAC2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid
SMILESCC(F)(F)c1cc(F)ccc1-c1sc2cc(C(=O)O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIInChI=1S/C29H25F4NO4S/c1-29(32,33)24-14-18(31)4-10-22(24)27-26(23-9-3-17(28(35)36)13-25(23)39-27)38-20-7-5-19(6-8-20)37-21-15-34(16-21)12-2-11-30/h3-10,13-14,21H,2,11-12,15-16H2,1H3,(H,35,36)
InChIKeyONRAWKTYSJBRRX-UHFFFAOYSA-N
MW559.58 g/mol
LogP7.73
Rot. Bonds10

About 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid

2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid (PubChem CID 168874153) has the molecular formula C29H25F4NO4S and a molecular weight of 559.58 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid
PubChem CID168874153
Molecular FormulaC29H25F4NO4S
Molecular Weight559.58 g/mol
Exact Mass559.14
IUPAC Name2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid
SMILESCC(F)(F)c1cc(F)ccc1-c1sc2cc(C(=O)O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIInChI=1S/C29H25F4NO4S/c1-29(32,33)24-14-18(31)4-10-22(24)27-26(23-9-3-17(28(35)36)13-25(23)39-27)38-20-7-5-19(6-8-20)37-21-15-34(16-21)12-2-11-30/h3-10,13-14,21H,2,11-12,15-16H2,1H3,(H,35,36)
InChIKeyONRAWKTYSJBRRX-UHFFFAOYSA-N
XLogP7.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid (CID 168874153) is 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid is CC(F)(F)c1cc(F)ccc1-c1sc2cc(C(=O)O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid?
The InChIKey is ONRAWKTYSJBRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4NO4S/c1-29(32,33)24-14-18(31)4-10-22(24)27-26(23-9-3-17(28(35)36)13-25(23)39-27)38-20-7-5-19(6-8-20)37-21-15-34(16-21)12-2-11-30/h3-10,13-14,21H,2,11-12,15-16H2,1H3,(H,35,36).
What are the key properties of 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid?
2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid has a molecular weight of 559.58 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 168874153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).