6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H24N2OS2 — CID 4075957

IUPAC6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CC(C(C)(C)C)CC2
InChIInChI=1S/C21H24N2OS2/c1-13(24)12-26-20-16(11-22)19(18-6-5-9-25-18)15-10-14(21(2,3)4)7-8-17(15)23-20/h5-6,9,14H,7-8,10,12H2,1-4H3
InChIKeyKPYTWUSAFCDGHG-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.51
Rot. Bonds4

About 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4075957) has the molecular formula C21H24N2OS2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4075957
Molecular FormulaC21H24N2OS2
Molecular Weight384.57 g/mol
Exact Mass384.13
IUPAC Name6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CC(C(C)(C)C)CC2
InChIInChI=1S/C21H24N2OS2/c1-13(24)12-26-20-16(11-22)19(18-6-5-9-25-18)15-10-14(21(2,3)4)7-8-17(15)23-20/h5-6,9,14H,7-8,10,12H2,1-4H3
InChIKeyKPYTWUSAFCDGHG-UHFFFAOYSA-N
XLogP5.51
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4075957) is 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CC(C(C)(C)C)CC2.
What is the InChIKey of 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KPYTWUSAFCDGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS2/c1-13(24)12-26-20-16(11-22)19(18-6-5-9-25-18)15-10-14(21(2,3)4)7-8-17(15)23-20/h5-6,9,14H,7-8,10,12H2,1-4H3.
What are the key properties of 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 384.57 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4075957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).