4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol

C22H21ClF3NO2S — CID 11496230

IUPAC4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2cnccc2s1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C22H21ClF3NO2S/c1-20(2,17-9-15(23)7-13-4-6-29-19(13)17)12-21(28,22(24,25)26)10-16-8-14-11-27-5-3-18(14)30-16/h3,5,7-9,11,28H,4,6,10,12H2,1-2H3
InChIKeyKPVLFKYYTFIJKN-UHFFFAOYSA-N
MW455.93 g/mol
LogP6.09
Rot. Bonds5

About 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol

4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 11496230) has the molecular formula C22H21ClF3NO2S and a molecular weight of 455.93 g/mol. Its IUPAC name is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
PubChem CID11496230
Molecular FormulaC22H21ClF3NO2S
Molecular Weight455.93 g/mol
Exact Mass455.09
IUPAC Name4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2cnccc2s1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C22H21ClF3NO2S/c1-20(2,17-9-15(23)7-13-4-6-29-19(13)17)12-21(28,22(24,25)26)10-16-8-14-11-27-5-3-18(14)30-16/h3,5,7-9,11,28H,4,6,10,12H2,1-2H3
InChIKeyKPVLFKYYTFIJKN-UHFFFAOYSA-N
XLogP6.09
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.93
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
The IUPAC name of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol (CID 11496230) is 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol is CC(C)(CC(O)(Cc1cc2cnccc2s1)C(F)(F)F)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is KPVLFKYYTFIJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO2S/c1-20(2,17-9-15(23)7-13-4-6-29-19(13)17)12-21(28,22(24,25)26)10-16-8-14-11-27-5-3-18(14)30-16/h3,5,7-9,11,28H,4,6,10,12H2,1-2H3.
What are the key properties of 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 455.93 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 11496230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).