1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one

C34H27FN2OS — CID 18467025

IUPAC1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one
SMILESCc1c(C(=O)CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)sc2ccc(F)cc12
InChIInChI=1S/C34H27FN2OS/c1-24-30-21-28(35)17-20-32(30)39-33(24)31(38)19-18-29-22-37(23-36-29)34(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-17,20-23H,18-19H2,1H3
InChIKeyVCJBTTHZZZWELV-UHFFFAOYSA-N
MW530.67 g/mol
LogP8.20
Rot. Bonds8

About 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one

1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one (PubChem CID 18467025) has the molecular formula C34H27FN2OS and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one
PubChem CID18467025
Molecular FormulaC34H27FN2OS
Molecular Weight530.67 g/mol
Exact Mass530.18
IUPAC Name1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one
SMILESCc1c(C(=O)CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)sc2ccc(F)cc12
InChIInChI=1S/C34H27FN2OS/c1-24-30-21-28(35)17-20-32(30)39-33(24)31(38)19-18-29-22-37(23-36-29)34(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-17,20-23H,18-19H2,1H3
InChIKeyVCJBTTHZZZWELV-UHFFFAOYSA-N
XLogP8.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_thiophene(3)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one?
The IUPAC name of 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one (CID 18467025) is 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one?
The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one is Cc1c(C(=O)CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)sc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one?
The InChIKey is VCJBTTHZZZWELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN2OS/c1-24-30-21-28(35)17-20-32(30)39-33(24)31(38)19-18-29-22-37(23-36-29)34(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-17,20-23H,18-19H2,1H3.
What are the key properties of 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one?
1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one has a molecular weight of 530.67 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-one is sourced from PubChem (CID 18467025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).