7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H25FN2OS2 — CID 3819288

IUPAC7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)C1CCc2c(nc(SCC(=O)c3ccc(F)cc3)c(C#N)c2-c2cccs2)C1
InChIInChI=1S/C26H25FN2OS2/c1-26(2,3)17-8-11-19-21(13-17)29-25(20(14-28)24(19)23-5-4-12-31-23)32-15-22(30)16-6-9-18(27)10-7-16/h4-7,9-10,12,17H,8,11,13,15H2,1-3H3
InChIKeyVFLNEHJFYDMHGS-UHFFFAOYSA-N
MW464.63 g/mol
LogP6.95
Rot. Bonds5

About 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3819288) has the molecular formula C26H25FN2OS2 and a molecular weight of 464.63 g/mol. Its IUPAC name is 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3819288
Molecular FormulaC26H25FN2OS2
Molecular Weight464.63 g/mol
Exact Mass464.14
IUPAC Name7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)C1CCc2c(nc(SCC(=O)c3ccc(F)cc3)c(C#N)c2-c2cccs2)C1
InChIInChI=1S/C26H25FN2OS2/c1-26(2,3)17-8-11-19-21(13-17)29-25(20(14-28)24(19)23-5-4-12-31-23)32-15-22(30)16-6-9-18(27)10-7-16/h4-7,9-10,12,17H,8,11,13,15H2,1-3H3
InChIKeyVFLNEHJFYDMHGS-UHFFFAOYSA-N
XLogP6.95
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3819288) is 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)(C)C1CCc2c(nc(SCC(=O)c3ccc(F)cc3)c(C#N)c2-c2cccs2)C1.
What is the InChIKey of 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VFLNEHJFYDMHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2OS2/c1-26(2,3)17-8-11-19-21(13-17)29-25(20(14-28)24(19)23-5-4-12-31-23)32-15-22(30)16-6-9-18(27)10-7-16/h4-7,9-10,12,17H,8,11,13,15H2,1-3H3.
What are the key properties of 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 464.63 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3819288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).