ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate

C31H37F3N4O2S — CID 118097455

IUPACethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1
InChIInChI=1S/C31H37F3N4O2S/c1-4-37(18-22-10-6-7-11-22)28-25(17-24-12-8-9-13-27(24)35-28)20-38(29(41)36-30(39)40-5-2)19-23-14-21(3)15-26(16-23)31(32,33)34/h8-9,12-17,22H,4-7,10-11,18-20H2,1-3H3,(H,36,39,41)
InChIKeyQDSLGPBZMLTKMW-UHFFFAOYSA-N
MW586.72 g/mol
LogP7.61
Rot. Bonds9

About ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate

ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate (PubChem CID 118097455) has the molecular formula C31H37F3N4O2S and a molecular weight of 586.72 g/mol. Its IUPAC name is ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate
PubChem CID118097455
Molecular FormulaC31H37F3N4O2S
Molecular Weight586.72 g/mol
Exact Mass586.26
IUPAC Nameethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1
InChIInChI=1S/C31H37F3N4O2S/c1-4-37(18-22-10-6-7-11-22)28-25(17-24-12-8-9-13-27(24)35-28)20-38(29(41)36-30(39)40-5-2)19-23-14-21(3)15-26(16-23)31(32,33)34/h8-9,12-17,22H,4-7,10-11,18-20H2,1-3H3,(H,36,39,41)
InChIKeyQDSLGPBZMLTKMW-UHFFFAOYSA-N
XLogP7.61
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate (CID 118097455) is ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)CC1CCCC1.
What is the InChIKey of ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate?
The InChIKey is QDSLGPBZMLTKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O2S/c1-4-37(18-22-10-6-7-11-22)28-25(17-24-12-8-9-13-27(24)35-28)20-38(29(41)36-30(39)40-5-2)19-23-14-21(3)15-26(16-23)31(32,33)34/h8-9,12-17,22H,4-7,10-11,18-20H2,1-3H3,(H,36,39,41).
What are the key properties of ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate?
ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate has a molecular weight of 586.72 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamothioyl]carbamate is sourced from PubChem (CID 118097455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).