[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone

C29H29Cl2N5O4S — CID 159948100

About [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone

[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 159948100) has the molecular formula C29H29Cl2N5O4S and a molecular weight of 614.56 g/mol. Its IUPAC name is [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

• Compound Name: [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone
• PubChem CID: 159948100
• Molecular Formula: C29H29Cl2N5O4S
• Molecular Weight: 614.56 g/mol
• Exact Mass: 613.13
• IUPAC Name: [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone
• SMILES: C=S1(=O)CCN(C(=O)c2nn(-c3cc(Cl)cc(Cl)c3)c3c2COc2cc(OC)c(-c4ccn(C)n4)cc2-3)C(C)(C)C1
• InChI: InChI=1S/C29H29Cl2N5O4S/c1-29(2)16-41(5,38)9-8-35(29)28(37)26-22-15-40-25-14-24(39-4)20(23-6-7-34(3)32-23)13-21(25)27(22)36(33-26)19-11-17(30)10-18(31)12-19/h6-7,10-14H,5,8-9,15-16H2,1-4H3
• InChIKey: XKDZXPUCMOBTLY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 91.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone?

The IUPAC name of [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone (CID 159948100) is [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone.

What is the SMILES notation for [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone?

The canonical SMILES for [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone is C=S1(=O)CCN(C(=O)c2nn(-c3cc(Cl)cc(Cl)c3)c3c2COc2cc(OC)c(-c4ccn(C)n4)cc2-3)C(C)(C)C1.

What is the InChIKey of [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone?

The InChIKey is XKDZXPUCMOBTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O4S/c1-29(2)16-41(5,38)9-8-35(29)28(37)26-22-15-40-25-14-24(39-4)20(23-6-7-34(3)32-23)13-21(25)27(22)36(33-26)19-11-17(30)10-18(31)12-19/h6-7,10-14H,5,8-9,15-16H2,1-4H3.

What are the key properties of [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone?

[1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 614.56 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,5-dichlorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethyl-1-methylidene-1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 159948100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).