methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate

C22H19BrClNO3S — CID 71128443

IUPACmethyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2csc(Br)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19BrClNO3S/c1-13(15-6-8-16(9-7-15)22(27)28-2)25-21(26)19-12-29-20(23)18(19)11-14-4-3-5-17(24)10-14/h3-10,12-13H,11H2,1-2H3,(H,25,26)
InChIKeyCKFXMEBJEGTDFN-UHFFFAOYSA-N
MW492.82 g/mol
LogP6.03
Rot. Bonds6

About methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate (PubChem CID 71128443) has the molecular formula C22H19BrClNO3S and a molecular weight of 492.82 g/mol. Its IUPAC name is methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
PubChem CID71128443
Molecular FormulaC22H19BrClNO3S
Molecular Weight492.82 g/mol
Exact Mass491.00
IUPAC Namemethyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2csc(Br)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19BrClNO3S/c1-13(15-6-8-16(9-7-15)22(27)28-2)25-21(26)19-12-29-20(23)18(19)11-14-4-3-5-17(24)10-14/h3-10,12-13H,11H2,1-2H3,(H,25,26)
InChIKeyCKFXMEBJEGTDFN-UHFFFAOYSA-N
XLogP6.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
CID 71129733
methyl 4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 68877655
4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 56667574
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
4-[1-[[5-chloro-3-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]ethyl]benzoic acid
CID 24952575
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
methyl 4-[(1S)-1-[[5-chloro-2-(2,2-dimethylpropoxymethyl)benzoyl]amino]ethyl]benzoate
CID 68863389
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
4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905319
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-4-methylpyrrole-2-carbonyl]amino]ethyl]benzoate
CID 70804804

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate (CID 71128443) is methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2csc(Br)c2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is CKFXMEBJEGTDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClNO3S/c1-13(15-6-8-16(9-7-15)22(27)28-2)25-21(26)19-12-29-20(23)18(19)11-14-4-3-5-17(24)10-14/h3-10,12-13H,11H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 492.82 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 71128443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).