[7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate

C29H34Cl3N3O5S — CID 69278814

About [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate

[7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate (PubChem CID 69278814) has the molecular formula C29H34Cl3N3O5S and a molecular weight of 643.03 g/mol. Its IUPAC name is [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate.

Molecular Properties

• Compound Name: [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate
• PubChem CID: 69278814
• Molecular Formula: C29H34Cl3N3O5S
• Molecular Weight: 643.03 g/mol
• Exact Mass: 641.13
• IUPAC Name: [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate
• SMILES: CC(=O)OC1COc2c(cc(Cl)cc2C(=O)N(C)C[C@@H](CCN2CC(N3CCSCC3)C2)c2ccc(Cl)c(Cl)c2)O1
• InChI: InChI=1S/C29H34Cl3N3O5S/c1-18(36)39-27-17-38-28-23(12-21(30)13-26(28)40-27)29(37)33(2)14-20(19-3-4-24(31)25(32)11-19)5-6-34-15-22(16-34)35-7-9-41-10-8-35/h3-4,11-13,20,22,27H,5-10,14-17H2,1-2H3/t20-,27?/m1/s1
• InChIKey: DRHLRULEDAIWIF-ACVCQEAVSA-N
• XLogP: 5.29
• TPSA: 71.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.03
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate?

The IUPAC name of [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate (CID 69278814) is [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate.

What is the SMILES notation for [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate?

The canonical SMILES for [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate is CC(=O)OC1COc2c(cc(Cl)cc2C(=O)N(C)C[C@@H](CCN2CC(N3CCSCC3)C2)c2ccc(Cl)c(Cl)c2)O1.

What is the InChIKey of [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate?

The InChIKey is DRHLRULEDAIWIF-ACVCQEAVSA-N. The full InChI is InChI=1S/C29H34Cl3N3O5S/c1-18(36)39-27-17-38-28-23(12-21(30)13-26(28)40-27)29(37)33(2)14-20(19-3-4-24(31)25(32)11-19)5-6-34-15-22(16-34)35-7-9-41-10-8-35/h3-4,11-13,20,22,27H,5-10,14-17H2,1-2H3/t20-,27?/m1/s1.

What are the key properties of [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate?

[7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate has a molecular weight of 643.03 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-5-[[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-methylcarbamoyl]-2,3-dihydro-1,4-benzodioxin-2-yl] acetate is sourced from PubChem (CID 69278814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).