3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C25H19F3N6O5S — CID 138609976

IUPAC3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc([N+](=O)[O-])cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1Oc1ccnn1C
InChIInChI=1S/C25H19F3N6O5S/c1-14-9-15(34(37)38)10-18(22(14)39-21-4-7-30-31(21)2)17-3-6-29-19-11-16(40-23(17)19)12-33-20(35)5-8-32(24(33)36)13-25(26,27)28/h3-11H,12-13H2,1-2H3
InChIKeyBWYFFQQNMOXYJB-UHFFFAOYSA-N
MW572.53 g/mol
LogP4.64
Rot. Bonds7

About 3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609976) has the molecular formula C25H19F3N6O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is 3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609976
Molecular FormulaC25H19F3N6O5S
Molecular Weight572.53 g/mol
Exact Mass572.11
IUPAC Name3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc([N+](=O)[O-])cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1Oc1ccnn1C
InChIInChI=1S/C25H19F3N6O5S/c1-14-9-15(34(37)38)10-18(22(14)39-21-4-7-30-31(21)2)17-3-6-29-19-11-16(40-23(17)19)12-33-20(35)5-8-32(24(33)36)13-25(26,27)28/h3-11H,12-13H2,1-2H3
InChIKeyBWYFFQQNMOXYJB-UHFFFAOYSA-N
XLogP4.64
TPSA127.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609976) is 3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]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-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc([N+](=O)[O-])cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1Oc1ccnn1C.
What is the InChIKey of 3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is BWYFFQQNMOXYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O5S/c1-14-9-15(34(37)38)10-18(22(14)39-21-4-7-30-31(21)2)17-3-6-29-19-11-16(40-23(17)19)12-33-20(35)5-8-32(24(33)36)13-25(26,27)28/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 572.53 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-methyl-2-(2-methylpyrazol-3-yl)oxy-5-nitrophenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).