methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate

C22H20ClNO3S — CID 71129733

IUPACmethyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2cscc2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClNO3S/c1-14(16-6-8-17(9-7-16)22(26)27-2)24-21(25)20-13-28-12-18(20)10-15-4-3-5-19(23)11-15/h3-9,11-14H,10H2,1-2H3,(H,24,25)
InChIKeyOINKDQOUSMVWPZ-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.27
Rot. Bonds6

About methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate (PubChem CID 71129733) has the molecular formula C22H20ClNO3S and a molecular weight of 413.93 g/mol. Its IUPAC name is methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
PubChem CID71129733
Molecular FormulaC22H20ClNO3S
Molecular Weight413.93 g/mol
Exact Mass413.09
IUPAC Namemethyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2cscc2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClNO3S/c1-14(16-6-8-17(9-7-16)22(26)27-2)24-21(25)20-13-28-12-18(20)10-15-4-3-5-19(23)11-15/h3-9,11-14H,10H2,1-2H3,(H,24,25)
InChIKeyOINKDQOUSMVWPZ-UHFFFAOYSA-N
XLogP5.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate 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 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
CID 71128443
methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 68877655
methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
CID 68863815
methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887970
4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid
CID 24952575
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69419054
methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate
CID 68863389
methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 155391075
4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 56667574
methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate;methyl 5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carboxylate
CID 158254353
2-(3-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 133202355

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate (CID 71129733) is methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2cscc2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is OINKDQOUSMVWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3S/c1-14(16-6-8-17(9-7-16)22(26)27-2)24-21(25)20-13-28-12-18(20)10-15-4-3-5-19(23)11-15/h3-9,11-14H,10H2,1-2H3,(H,24,25).
What are the key properties of methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 413.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 71129733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).