3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one

C20H23N3O2S — CID 9299038

About 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one

3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 9299038) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 9299038
• Molecular Formula: C20H23N3O2S
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.15
• IUPAC Name: 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
• SMILES: CC(C)=CCC[C@H](C)C/C=N\n1cnc2scc(-c3ccco3)c2c1=O
• InChI: InChI=1S/C20H23N3O2S/c1-14(2)6-4-7-15(3)9-10-22-23-13-21-19-18(20(23)24)16(12-26-19)17-8-5-11-25-17/h5-6,8,10-13,15H,4,7,9H2,1-3H3/b22-10-/t15-/m0/s1
• InChIKey: RWXOAOCXHYSNKS-ISXXMWLLSA-N
• XLogP: 5.32
• TPSA: 60.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 9299038) is 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one is CC(C)=CCC[C@H](C)C/C=N\n1cnc2scc(-c3ccco3)c2c1=O.

What is the InChIKey of 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is RWXOAOCXHYSNKS-ISXXMWLLSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14(2)6-4-7-15(3)9-10-22-23-13-21-19-18(20(23)24)16(12-26-19)17-8-5-11-25-17/h5-6,8,10-13,15H,4,7,9H2,1-3H3/b22-10-/t15-/m0/s1.

What are the key properties of 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?

3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 369.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9299038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).