[8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone

C28H33N5O3S — CID 144766989

About [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone

[8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone (PubChem CID 144766989) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone
• PubChem CID: 144766989
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone
• SMILES: C=C(/C=C\N(C)C)c1cc2c(cc1OC)OCc1c(C(=O)N3CCNCC3(C)C)nn(-c3ccsc3)c1-2
• InChI: InChI=1S/C28H33N5O3S/c1-18(7-10-31(4)5)20-13-21-24(14-23(20)35-6)36-15-22-25(27(34)32-11-9-29-17-28(32,2)3)30-33(26(21)22)19-8-12-37-16-19/h7-8,10,12-14,16,29H,1,9,11,15,17H2,2-6H3/b10-7-
• InChIKey: UKGJFARCICPMGK-YFHOEESVSA-N
• XLogP: 4.41
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone (CID 144766989) is [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone.

What is the SMILES notation for [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone?

The canonical SMILES for [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone is C=C(/C=C\N(C)C)c1cc2c(cc1OC)OCc1c(C(=O)N3CCNCC3(C)C)nn(-c3ccsc3)c1-2.

What is the InChIKey of [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone?

The InChIKey is UKGJFARCICPMGK-YFHOEESVSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-18(7-10-31(4)5)20-13-21-24(14-23(20)35-6)36-15-22-25(27(34)32-11-9-29-17-28(32,2)3)30-33(26(21)22)19-8-12-37-16-19/h7-8,10,12-14,16,29H,1,9,11,15,17H2,2-6H3/b10-7-.

What are the key properties of [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone?

[8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone has a molecular weight of 519.67 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-(2,2-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 144766989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).