2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide

C26H28N4OS — CID 141164587

IUPAC2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc2c(c(-c3ccc[nH]3)c1C#N)CCCC2
InChIInChI=1S/C26H28N4OS/c1-3-17-9-7-10-18(4-2)25(17)30-23(31)16-32-26-20(15-27)24(22-13-8-14-28-22)19-11-5-6-12-21(19)29-26/h7-10,13-14,28H,3-6,11-12,16H2,1-2H3,(H,30,31)
InChIKeyNBVRITZMUMMTOB-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.68
Rot. Bonds7

About 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide

2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 141164587) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
PubChem CID141164587
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc2c(c(-c3ccc[nH]3)c1C#N)CCCC2
InChIInChI=1S/C26H28N4OS/c1-3-17-9-7-10-18(4-2)25(17)30-23(31)16-32-26-20(15-27)24(22-13-8-14-28-22)19-11-5-6-12-21(19)29-26/h7-10,13-14,28H,3-6,11-12,16H2,1-2H3,(H,30,31)
InChIKeyNBVRITZMUMMTOB-UHFFFAOYSA-N
XLogP5.68
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide (CID 141164587) is 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CSc1nc2c(c(-c3ccc[nH]3)c1C#N)CCCC2.
What is the InChIKey of 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is NBVRITZMUMMTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-3-17-9-7-10-18(4-2)25(17)30-23(31)16-32-26-20(15-27)24(22-13-8-14-28-22)19-11-5-6-12-21(19)29-26/h7-10,13-14,28H,3-6,11-12,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide?
2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 444.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(1H-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 141164587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).