1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone

C21H15BrF2OS — CID 58164624

IUPAC1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(Br)ccc1CCC2
InChIInChI=1S/C21H15BrF2OS/c22-14-8-7-12-3-1-4-13-9-20(26-21(13)15(12)10-14)19(25)11-16-17(23)5-2-6-18(16)24/h2,5-10H,1,3-4,11H2
InChIKeyDUCRCQNBGHDNLE-UHFFFAOYSA-N
MW433.32 g/mol
LogP6.37
Rot. Bonds3

About 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone

1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone (PubChem CID 58164624) has the molecular formula C21H15BrF2OS and a molecular weight of 433.32 g/mol. Its IUPAC name is 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone
PubChem CID58164624
Molecular FormulaC21H15BrF2OS
Molecular Weight433.32 g/mol
Exact Mass432.00
IUPAC Name1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(Br)ccc1CCC2
InChIInChI=1S/C21H15BrF2OS/c22-14-8-7-12-3-1-4-13-9-20(26-21(13)15(12)10-14)19(25)11-16-17(23)5-2-6-18(16)24/h2,5-10H,1,3-4,11H2
InChIKeyDUCRCQNBGHDNLE-UHFFFAOYSA-N
XLogP6.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone (CID 58164624) is 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone is O=C(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(Br)ccc1CCC2.
What is the InChIKey of 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone?
The InChIKey is DUCRCQNBGHDNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2OS/c22-14-8-7-12-3-1-4-13-9-20(26-21(13)15(12)10-14)19(25)11-16-17(23)5-2-6-18(16)24/h2,5-10H,1,3-4,11H2.
What are the key properties of 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone?
1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone has a molecular weight of 433.32 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-bromo-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58164624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).