U6Q

C₂₄H₂₂ClN₃O₂S — CID 155539938

About U6Q

U6Q (PubChem CID 155539938) has the molecular formula C₂₄H₂₂ClN₃O₂S and a molecular weight of 451.98 g/mol. Its IUPAC name is (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: U6Q
• PubChem CID: 155539938
• Molecular Formula: C₂₄H₂₂ClN₃O₂S
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.11
• IUPAC Name: (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
• SMILES: CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
• InChI: InChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1
• InChIKey: MLKUMODNHNMDBV-GOSISDBHSA-N
• XLogP: 5.99
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of U6Q?

The IUPAC name of U6Q (CID 155539938) is (2R)-2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for U6Q?

The canonical SMILES for U6Q is CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C.

What is the InChIKey of U6Q?

The InChIKey is MLKUMODNHNMDBV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1.

What are the key properties of U6Q?

U6Q has a molecular weight of 451.98 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for U6Q is sourced from PubChem (CID 155539938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155539938 — identifiers, structure, computed properties (public domain)

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