1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one

C30H28FN3O3S — CID 167552220

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one (PubChem CID 167552220) has the molecular formula C30H28FN3O3S and a molecular weight of 529.64 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one
• PubChem CID: 167552220
• Molecular Formula: C30H28FN3O3S
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.18
• IUPAC Name: 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(OC)cc43)C2)s1
• InChI: InChI=1S/C30H28FN3O3S/c1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)34-24-17-27(37-3)21(25(35)5-2)16-23(24)33-30(34)29-22(31)10-7-13-32-29/h1,7,10-13,16-19H,5-6,8-9,14-15H2,2-3H3/t18-,19+/m1/s1
• InChIKey: OLJMUZWMAMPMGB-MOPGFXCFSA-N
• XLogP: 6.89
• TPSA: 74.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	6.89
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-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one (CID 167552220) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-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-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(OC)cc43)C2)s1.

What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one?

The InChIKey is OLJMUZWMAMPMGB-MOPGFXCFSA-N. The full InChI is InChI=1S/C30H28FN3O3S/c1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)34-24-17-27(37-3)21(25(35)5-2)16-23(24)33-30(34)29-22(31)10-7-13-32-29/h1,7,10-13,16-19H,5-6,8-9,14-15H2,2-3H3/t18-,19+/m1/s1.

What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one?

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one has a molecular weight of 529.64 g/mol, XLogP of 6.89, 8 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-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167552220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).