[(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

C28H27FN6O6S — CID 139522414

IUPAC[(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)COC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C28H27FN6O6S/c1-4-38-24-13-30-25-18(7-15(2)8-21(25)34-24)26-35-20-9-19(29)22(10-23(20)42-26)41-16(3)14-40-28(37)33-17-11-31-27(32-12-17)39-6-5-36/h7-13,16,36H,4-6,14H2,1-3H3,(H,33,37)/t16-/m0/s1
InChIKeyCQDSWDLNCXCEKY-INIZCTEOSA-N
MW594.63 g/mol
LogP4.93
Rot. Bonds11

About [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

[(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 139522414) has the molecular formula C28H27FN6O6S and a molecular weight of 594.63 g/mol. Its IUPAC name is [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
PubChem CID139522414
Molecular FormulaC28H27FN6O6S
Molecular Weight594.63 g/mol
Exact Mass594.17
IUPAC Name[(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
SMILESCCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)COC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C28H27FN6O6S/c1-4-38-24-13-30-25-18(7-15(2)8-21(25)34-24)26-35-20-9-19(29)22(10-23(20)42-26)41-16(3)14-40-28(37)33-17-11-31-27(32-12-17)39-6-5-36/h7-13,16,36H,4-6,14H2,1-3H3,(H,33,37)/t16-/m0/s1
InChIKeyCQDSWDLNCXCEKY-INIZCTEOSA-N
XLogP4.93
TPSA150.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The IUPAC name of [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 139522414) is [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.
What is the SMILES notation for [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The canonical SMILES for [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is CCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)COC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
The InChIKey is CQDSWDLNCXCEKY-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27FN6O6S/c1-4-38-24-13-30-25-18(7-15(2)8-21(25)34-24)26-35-20-9-19(29)22(10-23(20)42-26)41-16(3)14-40-28(37)33-17-11-31-27(32-12-17)39-6-5-36/h7-13,16,36H,4-6,14H2,1-3H3,(H,33,37)/t16-/m0/s1.
What are the key properties of [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?
[(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 594.63 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 139522414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).