1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one

C28H26N4O2S — CID 167531924

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one (PubChem CID 167531924) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one
• PubChem CID: 167531924
• Molecular Formula: C28H26N4O2S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.18
• IUPAC Name: 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccncn4)nc4cc(C(=O)CC)ccc43)C2)s1
• InChI: InChI=1S/C28H26N4O2S/c1-3-21-9-11-27(35-21)26(34)15-18-6-5-7-20(14-18)32-24-10-8-19(25(33)4-2)16-23(24)31-28(32)22-12-13-29-17-30-22/h1,8-13,16-18,20H,4-7,14-15H2,2H3/t18-,20+/m1/s1
• InChIKey: WPMURUIBOQZFAJ-QUCCMNQESA-N
• XLogP: 6.13
• TPSA: 77.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one (CID 167531924) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccncn4)nc4cc(C(=O)CC)ccc43)C2)s1.

What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

The InChIKey is WPMURUIBOQZFAJ-QUCCMNQESA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-3-21-9-11-27(35-21)26(34)15-18-6-5-7-20(14-18)32-24-10-8-19(25(33)4-2)16-23(24)31-28(32)22-12-13-29-17-30-22/h1,8-13,16-18,20H,4-7,14-15H2,2H3/t18-,20+/m1/s1.

What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one has a molecular weight of 482.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167531924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).