[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

C28H23ClFN5O6S — CID 134174544

IUPAC[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@](C)(COC(=O)Nc3cnc(OCCO)nc3)O5)cc(Cl)cc2c1
InChIInChI=1S/C28H23ClFN5O6S/c1-28(13-40-27(37)34-16-10-32-26(33-11-16)39-4-3-36)9-19-23(41-28)20(30)8-21-24(19)42-25(35-21)18-7-15(29)5-14-6-17(38-2)12-31-22(14)18/h5-8,10-12,36H,3-4,9,13H2,1-2H3,(H,34,37)/t28-/m1/s1
InChIKeyNLVRFSJMXSMVQW-MUUNZHRXSA-N
MW612.04 g/mol
LogP5.42
Rot. Bonds8

About [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 134174544) has the molecular formula C28H23ClFN5O6S and a molecular weight of 612.04 g/mol. Its IUPAC name is [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
PubChem CID134174544
Molecular FormulaC28H23ClFN5O6S
Molecular Weight612.04 g/mol
Exact Mass611.10
IUPAC Name[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@](C)(COC(=O)Nc3cnc(OCCO)nc3)O5)cc(Cl)cc2c1
InChIInChI=1S/C28H23ClFN5O6S/c1-28(13-40-27(37)34-16-10-32-26(33-11-16)39-4-3-36)9-19-23(41-28)20(30)8-21-24(19)42-25(35-21)18-7-15(29)5-14-6-17(38-2)12-31-22(14)18/h5-8,10-12,36H,3-4,9,13H2,1-2H3,(H,34,37)/t28-/m1/s1
InChIKeyNLVRFSJMXSMVQW-MUUNZHRXSA-N
XLogP5.42
TPSA137.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.04
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The IUPAC name of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 134174544) is [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.
What is the SMILES notation for [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The canonical SMILES for [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@](C)(COC(=O)Nc3cnc(OCCO)nc3)O5)cc(Cl)cc2c1.
What is the InChIKey of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The InChIKey is NLVRFSJMXSMVQW-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23ClFN5O6S/c1-28(13-40-27(37)34-16-10-32-26(33-11-16)39-4-3-36)9-19-23(41-28)20(30)8-21-24(19)42-25(35-21)18-7-15(29)5-14-6-17(38-2)12-31-22(14)18/h5-8,10-12,36H,3-4,9,13H2,1-2H3,(H,34,37)/t28-/m1/s1.
What are the key properties of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 612.04 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7-methyl-8H-furo[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134174544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).