[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

C22H22ClN3O4S — CID 46629593

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (PubChem CID 46629593) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 46629593
• Molecular Formula: C22H22ClN3O4S
• Molecular Weight: 459.96 g/mol
• Exact Mass: 459.10
• IUPAC Name: [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)C(=O)Nc2ccccc2Cl)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C22H22ClN3O4S/c1-12-17-20(25-16-10-4-3-7-11-26(16)21(17)28)31-18(12)22(29)30-13(2)19(27)24-15-9-6-5-8-14(15)23/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,24,27)
• InChIKey: KDKKVZMHWJTVMQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.96
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (CID 46629593) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OC(C)C(=O)Nc2ccccc2Cl)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is KDKKVZMHWJTVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-12-17-20(25-16-10-4-3-7-11-26(16)21(17)28)31-18(12)22(29)30-13(2)19(27)24-15-9-6-5-8-14(15)23/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,24,27).

What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?

[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 459.96 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 46629593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).