4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide

C28H29Cl2N5O3S — CID 144982349

About 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide

4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide (PubChem CID 144982349) has the molecular formula C28H29Cl2N5O3S and a molecular weight of 586.55 g/mol. Its IUPAC name is 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide
• PubChem CID: 144982349
• Molecular Formula: C28H29Cl2N5O3S
• Molecular Weight: 586.55 g/mol
• Exact Mass: 585.14
• IUPAC Name: 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide
• SMILES: COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(CN3CCS(=O)CC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C28H29Cl2N5O3S/c1-28(2)16-39(36)8-7-34(28)14-24-22-15-38-26-13-25(37-4)20(23-5-6-33(3)31-23)12-21(26)27(22)35(32-24)19-10-17(29)9-18(30)11-19/h5-6,9-13H,7-8,14-16H2,1-4H3
• InChIKey: DOTLYHHMVOSVDA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide?

The IUPAC name of 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide (CID 144982349) is 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide.

What is the SMILES notation for 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide?

The canonical SMILES for 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide is COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(CN3CCS(=O)CC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide?

The InChIKey is DOTLYHHMVOSVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3S/c1-28(2)16-39(36)8-7-34(28)14-24-22-15-38-26-13-25(37-4)20(23-5-6-33(3)31-23)12-21(26)27(22)35(32-24)19-10-17(29)9-18(30)11-19/h5-6,9-13H,7-8,14-16H2,1-4H3.

What are the key properties of 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide?

4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide has a molecular weight of 586.55 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[4,3-c]pyrazol-3-yl]methyl]-3,3-dimethyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144982349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).