4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one

C29H33N5O5S — CID 174012637

About 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one

4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one (PubChem CID 174012637) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one.

Molecular Properties

• Compound Name: 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one
• PubChem CID: 174012637
• Molecular Formula: C29H33N5O5S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.22
• IUPAC Name: 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one
• SMILES: COc1cc2c(cc1C(=CN)/C=N/CCC(C)=O)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C29H33N5O5S/c1-18(35)5-7-31-14-19(13-30)21-11-22-25(12-24(21)37-4)39-15-23-26(28(36)33-8-9-38-17-29(33,2)3)32-34(27(22)23)20-6-10-40-16-20/h6,10-14,16H,5,7-9,15,17,30H2,1-4H3/b19-13?,31-14+
• InChIKey: ZSUUCFWGPSSFRQ-PFUJNHQWSA-N
• XLogP: 4.10
• TPSA: 121.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one?

The IUPAC name of 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one (CID 174012637) is 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one.

What is the SMILES notation for 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one?

The canonical SMILES for 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one is COc1cc2c(cc1C(=CN)/C=N/CCC(C)=O)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1ccsc1)CO2.

What is the InChIKey of 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one?

The InChIKey is ZSUUCFWGPSSFRQ-PFUJNHQWSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-18(35)5-7-31-14-19(13-30)21-11-22-25(12-24(21)37-4)39-15-23-26(28(36)33-8-9-38-17-29(33,2)3)32-34(27(22)23)20-6-10-40-16-20/h6,10-14,16H,5,7-9,15,17,30H2,1-4H3/b19-13?,31-14+.

What are the key properties of 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one?

4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one has a molecular weight of 563.68 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one is sourced from PubChem (CID 174012637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).