[[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate

C27H23F2N7O4S — CID 78190529

About [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate

[[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate (PubChem CID 78190529) has the molecular formula C27H23F2N7O4S and a molecular weight of 579.59 g/mol. Its IUPAC name is [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate
• PubChem CID: 78190529
• Molecular Formula: C27H23F2N7O4S
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.15
• IUPAC Name: [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate
• SMILES: CC(=O)ON=C(N)c1ccc(-c2cc3ncn(C(C)C(O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)c3s2)cc1
• InChI: InChI=1S/C27H23F2N7O4S/c1-15(27(39,11-35-13-31-12-33-35)20-8-7-19(28)9-21(20)29)36-14-32-22-10-23(41-24(22)26(36)38)17-3-5-18(6-4-17)25(30)34-40-16(2)37/h3-10,12-15,39H,11H2,1-2H3,(H2,30,34)
• InChIKey: DAMXFQWWKQQSQO-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 150.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate?

The IUPAC name of [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate (CID 78190529) is [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate.

What is the SMILES notation for [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate?

The canonical SMILES for [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate is CC(=O)ON=C(N)c1ccc(-c2cc3ncn(C(C)C(O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)c3s2)cc1.

What is the InChIKey of [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate?

The InChIKey is DAMXFQWWKQQSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O4S/c1-15(27(39,11-35-13-31-12-33-35)20-8-7-19(28)9-21(20)29)36-14-32-22-10-23(41-24(22)26(36)38)17-3-5-18(6-4-17)25(30)34-40-16(2)37/h3-10,12-15,39H,11H2,1-2H3,(H2,30,34).

What are the key properties of [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate?

[[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate has a molecular weight of 579.59 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate is sourced from PubChem (CID 78190529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).