ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate

C30H38BrN3O2S — CID 71559556

IUPACethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccc(Br)cc2)nc14
InChIInChI=1S/C30H38BrN3O2S/c1-5-36-25(35)29(4)14-6-13-28(3)22(29)12-16-30-18-27(2,15-11-23(28)30)24-21(30)17-34(33-24)26(37)32-20-9-7-19(31)8-10-20/h7-10,17,22-23H,5-6,11-16,18H2,1-4H3,(H,32,37)/t22-,23-,27-,28+,29+,30+/m0/s1
InChIKeyAYTGLBDTNMMJQW-AWXAYHHUSA-N
MW584.62 g/mol
LogP7.37
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate (PubChem CID 71559556) has the molecular formula C30H38BrN3O2S and a molecular weight of 584.62 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
PubChem CID71559556
Molecular FormulaC30H38BrN3O2S
Molecular Weight584.62 g/mol
Exact Mass583.19
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccc(Br)cc2)nc14
InChIInChI=1S/C30H38BrN3O2S/c1-5-36-25(35)29(4)14-6-13-28(3)22(29)12-16-30-18-27(2,15-11-23(28)30)24-21(30)17-34(33-24)26(37)32-20-9-7-19(31)8-10-20/h7-10,17,22-23H,5-6,11-16,18H2,1-4H3,(H,32,37)/t22-,23-,27-,28+,29+,30+/m0/s1
InChIKeyAYTGLBDTNMMJQW-AWXAYHHUSA-N
XLogP7.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate (CID 71559556) is ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccc(Br)cc2)nc14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
The InChIKey is AYTGLBDTNMMJQW-AWXAYHHUSA-N. The full InChI is InChI=1S/C30H38BrN3O2S/c1-5-36-25(35)29(4)14-6-13-28(3)22(29)12-16-30-18-27(2,15-11-23(28)30)24-21(30)17-34(33-24)26(37)32-20-9-7-19(31)8-10-20/h7-10,17,22-23H,5-6,11-16,18H2,1-4H3,(H,32,37)/t22-,23-,27-,28+,29+,30+/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate has a molecular weight of 584.62 g/mol, XLogP of 7.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate is sourced from PubChem (CID 71559556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).