ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine

C27H28FNS — CID 145022272

IUPACethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine
SMILESCC.Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1CCCc1ccccc1
InChIInChI=1S/C25H22FNS.C2H6/c1-18-23(9-5-8-19-6-3-2-4-7-19)24(20-14-16-27-17-15-20)25(28-18)21-10-12-22(26)13-11-21;1-2/h2-4,6-7,10-17H,5,8-9H2,1H3;1-2H3
InChIKeyNCYRXQOKLBFBHQ-UHFFFAOYSA-N
MW417.59 g/mol
LogP8.13
Rot. Bonds6

About ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine

ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine (PubChem CID 145022272) has the molecular formula C27H28FNS and a molecular weight of 417.59 g/mol. Its IUPAC name is ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine.

Molecular Properties

Compound Nameethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine
PubChem CID145022272
Molecular FormulaC27H28FNS
Molecular Weight417.59 g/mol
Exact Mass417.19
IUPAC Nameethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine
SMILESCC.Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1CCCc1ccccc1
InChIInChI=1S/C25H22FNS.C2H6/c1-18-23(9-5-8-19-6-3-2-4-7-19)24(20-14-16-27-17-15-20)25(28-18)21-10-12-22(26)13-11-21;1-2/h2-4,6-7,10-17H,5,8-9H2,1H3;1-2H3
InChIKeyNCYRXQOKLBFBHQ-UHFFFAOYSA-N
XLogP8.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine?
The IUPAC name of ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine (CID 145022272) is ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine.
What is the SMILES notation for ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine?
The canonical SMILES for ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine is CC.Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1CCCc1ccccc1.
What is the InChIKey of ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine?
The InChIKey is NCYRXQOKLBFBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNS.C2H6/c1-18-23(9-5-8-19-6-3-2-4-7-19)24(20-14-16-27-17-15-20)25(28-18)21-10-12-22(26)13-11-21;1-2/h2-4,6-7,10-17H,5,8-9H2,1H3;1-2H3.
What are the key properties of ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine?
ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine has a molecular weight of 417.59 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-(4-fluorophenyl)-5-methyl-4-(3-phenylpropyl)thiophen-3-yl]pyridine is sourced from PubChem (CID 145022272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).