[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate

C28H24ClN5O7S — CID 134175024

About [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate

[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate (PubChem CID 134175024) has the molecular formula C28H24ClN5O7S and a molecular weight of 610.05 g/mol. Its IUPAC name is [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate
• PubChem CID: 134175024
• Molecular Formula: C28H24ClN5O7S
• Molecular Weight: 610.05 g/mol
• Exact Mass: 609.11
• IUPAC Name: [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(OC[C@@H](C)O)nc3)O5)cc(Cl)cc2c1
• InChI: InChI=1S/C28H24ClN5O7S/c1-14(35)11-39-27-31-8-17(9-32-27)33-28(36)40-13-19-12-38-24-22(41-19)4-3-21-25(24)42-26(34-21)20-7-16(29)5-15-6-18(37-2)10-30-23(15)20/h3-10,14,19,35H,11-13H2,1-2H3,(H,33,36)/t14-,19-/m1/s1
• InChIKey: MXVTXWRVPLNKIX-AUUYWEPGSA-N
• XLogP: 5.11
• TPSA: 147.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.05
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate?

The IUPAC name of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate (CID 134175024) is [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate.

What is the SMILES notation for [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate?

The canonical SMILES for [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(OC[C@@H](C)O)nc3)O5)cc(Cl)cc2c1.

What is the InChIKey of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate?

The InChIKey is MXVTXWRVPLNKIX-AUUYWEPGSA-N. The full InChI is InChI=1S/C28H24ClN5O7S/c1-14(35)11-39-27-31-8-17(9-32-27)33-28(36)40-13-19-12-38-24-22(41-19)4-3-21-25(24)42-26(34-21)20-7-16(29)5-15-6-18(37-2)10-30-23(15)20/h3-10,14,19,35H,11-13H2,1-2H3,(H,33,36)/t14-,19-/m1/s1.

What are the key properties of [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate?

[(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate has a molecular weight of 610.05 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134175024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).