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

C34H29FN2OS — CID 18467016

IUPAC1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESCc1c(C(O)CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)sc2ccc(F)cc12
InChIInChI=1S/C34H29FN2OS/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/h2-17,20-23,31,38H,18-19H2,1H3
InChIKeyXMLPAJJYQPOJMH-UHFFFAOYSA-N
MW532.68 g/mol
LogP8.05
Rot. Bonds8

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

1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol (PubChem CID 18467016) has the molecular formula C34H29FN2OS and a molecular weight of 532.68 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol
PubChem CID18467016
Molecular FormulaC34H29FN2OS
Molecular Weight532.68 g/mol
Exact Mass532.20
IUPAC Name1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol
SMILESCc1c(C(O)CCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)sc2ccc(F)cc12
InChIInChI=1S/C34H29FN2OS/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/h2-17,20-23,31,38H,18-19H2,1H3
InChIKeyXMLPAJJYQPOJMH-UHFFFAOYSA-N
XLogP8.05
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ol?
The IUPAC name of 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol (CID 18467016) is 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol?
The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol 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-ol?
The InChIKey is XMLPAJJYQPOJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN2OS/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/h2-17,20-23,31,38H,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-ol?
1-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-3-(1-tritylimidazol-4-yl)propan-1-ol has a molecular weight of 532.68 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 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-ol is sourced from PubChem (CID 18467016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).