[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate

C30H28F3N6O9PS — CID 134182458

IUPAC[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(OCCOP(=O)(O)O)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H28F3N6O9PS/c1-15-7-17(26-20(8-15)38-25(44-2)14-34-26)27-39-19-9-18(31)22(10-24(19)50-27)47-23-11-30(32,33)4-3-21(23)48-29(40)37-16-12-35-28(36-13-16)45-5-6-46-49(41,42)43/h7-10,12-14,21,23H,3-6,11H2,1-2H3,(H,37,40)(H2,41,42,43)/t21-,23+/m1/s1
InChIKeyPUSAFHHTGRBEAW-GGAORHGYSA-N
MW736.62 g/mol
LogP5.82
Rot. Bonds11

About [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate

[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 134182458) has the molecular formula C30H28F3N6O9PS and a molecular weight of 736.62 g/mol. Its IUPAC name is [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate
PubChem CID134182458
Molecular FormulaC30H28F3N6O9PS
Molecular Weight736.62 g/mol
Exact Mass736.13
IUPAC Name[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(OCCOP(=O)(O)O)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C30H28F3N6O9PS/c1-15-7-17(26-20(8-15)38-25(44-2)14-34-26)27-39-19-9-18(31)22(10-24(19)50-27)47-23-11-30(32,33)4-3-21(23)48-29(40)37-16-12-35-28(36-13-16)45-5-6-46-49(41,42)43/h7-10,12-14,21,23H,3-6,11H2,1-2H3,(H,37,40)(H2,41,42,43)/t21-,23+/m1/s1
InChIKeyPUSAFHHTGRBEAW-GGAORHGYSA-N
XLogP5.82
TPSA197.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.62
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate?
The IUPAC name of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate (CID 134182458) is [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate.
What is the SMILES notation for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate?
The canonical SMILES for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(OCCOP(=O)(O)O)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate?
The InChIKey is PUSAFHHTGRBEAW-GGAORHGYSA-N. The full InChI is InChI=1S/C30H28F3N6O9PS/c1-15-7-17(26-20(8-15)38-25(44-2)14-34-26)27-39-19-9-18(31)22(10-24(19)50-27)47-23-11-30(32,33)4-3-21(23)48-29(40)37-16-12-35-28(36-13-16)45-5-6-46-49(41,42)43/h7-10,12-14,21,23H,3-6,11H2,1-2H3,(H,37,40)(H2,41,42,43)/t21-,23+/m1/s1.
What are the key properties of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate?
[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 736.62 g/mol, XLogP of 5.82, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-phosphonooxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134182458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).