methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate

C23H30ClN3O6S2 — CID 5155237

IUPACmethyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30ClN3O6S2/c1-15-8-10-16(11-9-15)35(29,30)27-18(22(28)33-4)7-5-6-12-25-23(34)26-19-14-20(31-2)17(24)13-21(19)32-3/h8-11,13-14,18,27H,5-7,12H2,1-4H3,(H2,25,26,34)
InChIKeyOOJDAWURMGWQQY-UHFFFAOYSA-N
MW544.10 g/mol
LogP3.64
Rot. Bonds12

About methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate

methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 5155237) has the molecular formula C23H30ClN3O6S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID5155237
Molecular FormulaC23H30ClN3O6S2
Molecular Weight544.10 g/mol
Exact Mass543.13
IUPAC Namemethyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30ClN3O6S2/c1-15-8-10-16(11-9-15)35(29,30)27-18(22(28)33-4)7-5-6-12-25-23(34)26-19-14-20(31-2)17(24)13-21(19)32-3/h8-11,13-14,18,27H,5-7,12H2,1-4H3,(H2,25,26,34)
InChIKeyOOJDAWURMGWQQY-UHFFFAOYSA-N
XLogP3.64
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3860619
methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate
CID 3823342
methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3763308
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3846042
ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3870360
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea
CID 71589910
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate (CID 5155237) is methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate is COC(=O)C(CCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is OOJDAWURMGWQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O6S2/c1-15-8-10-16(11-9-15)35(29,30)27-18(22(28)33-4)7-5-6-12-25-23(34)26-19-14-20(31-2)17(24)13-21(19)32-3/h8-11,13-14,18,27H,5-7,12H2,1-4H3,(H2,25,26,34).
What are the key properties of methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 544.10 g/mol, XLogP of 3.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 5155237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).