3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C28H26ClF3N4O4S — CID 138609792

IUPAC3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C28H26ClF3N4O4S/c1-15-8-16(29)9-20(25(15)40-17-10-21-23(11-17)39-7-5-34-21)19-2-4-33-22-12-18(41-26(19)22)13-36-24(37)3-6-35(27(36)38)14-28(30,31)32/h2-4,6,8-9,12,17,21,23,34H,5,7,10-11,13-14H2,1H3/t17-,21-,23-/m0/s1
InChIKeyPHOUDDKSMRRSFT-HYVJGQCMSA-N
MW607.05 g/mol
LogP4.76
Rot. Bonds6

About 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609792) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609792
Molecular FormulaC28H26ClF3N4O4S
Molecular Weight607.05 g/mol
Exact Mass606.13
IUPAC Name3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C28H26ClF3N4O4S/c1-15-8-16(29)9-20(25(15)40-17-10-21-23(11-17)39-7-5-34-21)19-2-4-33-22-12-18(41-26(19)22)13-36-24(37)3-6-35(27(36)38)14-28(30,31)32/h2-4,6,8-9,12,17,21,23,34H,5,7,10-11,13-14H2,1H3/t17-,21-,23-/m0/s1
InChIKeyPHOUDDKSMRRSFT-HYVJGQCMSA-N
XLogP4.76
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.05
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609792) is 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1C[C@@H]2NCCO[C@H]2C1.
What is the InChIKey of 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is PHOUDDKSMRRSFT-HYVJGQCMSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c1-15-8-16(29)9-20(25(15)40-17-10-21-23(11-17)39-7-5-34-21)19-2-4-33-22-12-18(41-26(19)22)13-36-24(37)3-6-35(27(36)38)14-28(30,31)32/h2-4,6,8-9,12,17,21,23,34H,5,7,10-11,13-14H2,1H3/t17-,21-,23-/m0/s1.
What are the key properties of 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 607.05 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[2-[[(4aS,6S,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazin-6-yl]oxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).