6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one

C25H29FN2O4S — CID 165071256

IUPAC6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one
SMILESCc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)CC4(C)CCS(=O)(=O)CC4)c(F)cc32)c1
InChIInChI=1S/C25H29FN2O4S/c1-16(2)27-21-13-19(23(29)15-25(4)8-10-33(31,32)11-9-25)20(26)14-22(21)28(24(27)30)18-7-5-6-17(3)12-18/h5-7,12-14,16H,8-11,15H2,1-4H3
InChIKeySUJWJKRTYZMSJV-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.61
Rot. Bonds5

About 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one

6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one (PubChem CID 165071256) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one
PubChem CID165071256
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one
SMILESCc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)CC4(C)CCS(=O)(=O)CC4)c(F)cc32)c1
InChIInChI=1S/C25H29FN2O4S/c1-16(2)27-21-13-19(23(29)15-25(4)8-10-33(31,32)11-9-25)20(26)14-22(21)28(24(27)30)18-7-5-6-17(3)12-18/h5-7,12-14,16H,8-11,15H2,1-4H3
InChIKeySUJWJKRTYZMSJV-UHFFFAOYSA-N
XLogP4.61
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one (CID 165071256) is 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one is Cc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)CC4(C)CCS(=O)(=O)CC4)c(F)cc32)c1.
What is the InChIKey of 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is SUJWJKRTYZMSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-16(2)27-21-13-19(23(29)15-25(4)8-10-33(31,32)11-9-25)20(26)14-22(21)28(24(27)30)18-7-5-6-17(3)12-18/h5-7,12-14,16H,8-11,15H2,1-4H3.
What are the key properties of 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 472.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 165071256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).