[4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate

C29H31N3OS — CID 92948469

IUPAC[4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2ccc(SC#N)cc2)c2ccccc2N1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H31N3OS/c1-5-26-20(4)28(31-23-14-16-24(17-15-23)34-18-30)25-8-6-7-9-27(25)32(26)29(33)22-12-10-21(11-13-22)19(2)3/h6-17,19-20,26,28,31H,5H2,1-4H3/t20-,26-,28+/m0/s1
InChIKeyHCLBIUVDGKKIDF-IYKJZBSOSA-N
MW469.65 g/mol
LogP7.61
Rot. Bonds6

About [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate

[4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate (PubChem CID 92948469) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate
PubChem CID92948469
Molecular FormulaC29H31N3OS
Molecular Weight469.65 g/mol
Exact Mass469.22
IUPAC Name[4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2ccc(SC#N)cc2)c2ccccc2N1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H31N3OS/c1-5-26-20(4)28(31-23-14-16-24(17-15-23)34-18-30)25-8-6-7-9-27(25)32(26)29(33)22-12-10-21(11-13-22)19(2)3/h6-17,19-20,26,28,31H,5H2,1-4H3/t20-,26-,28+/m0/s1
InChIKeyHCLBIUVDGKKIDF-IYKJZBSOSA-N
XLogP7.61
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate (CID 92948469) is [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate is CC[C@H]1[C@H](C)[C@@H](Nc2ccc(SC#N)cc2)c2ccccc2N1C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate?
The InChIKey is HCLBIUVDGKKIDF-IYKJZBSOSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-5-26-20(4)28(31-23-14-16-24(17-15-23)34-18-30)25-8-6-7-9-27(25)32(26)29(33)22-12-10-21(11-13-22)19(2)3/h6-17,19-20,26,28,31H,5H2,1-4H3/t20-,26-,28+/m0/s1.
What are the key properties of [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate?
[4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate has a molecular weight of 469.65 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate is sourced from PubChem (CID 92948469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).