methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate

C22H18Cl3NO3S — CID 24952579

IUPACmethyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18Cl3NO3S/c1-12(14-6-8-15(9-7-14)22(28)29-2)26-21(27)18-17(19(24)30-20(18)25)11-13-4-3-5-16(23)10-13/h3-10,12H,11H2,1-2H3,(H,26,27)/t12-/m0/s1
InChIKeySMQMCNFEOUIGIM-LBPRGKRZSA-N
MW482.82 g/mol
LogP6.58
Rot. Bonds6

About methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate (PubChem CID 24952579) has the molecular formula C22H18Cl3NO3S and a molecular weight of 482.82 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
PubChem CID24952579
Molecular FormulaC22H18Cl3NO3S
Molecular Weight482.82 g/mol
Exact Mass481.01
IUPAC Namemethyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18Cl3NO3S/c1-12(14-6-8-15(9-7-14)22(28)29-2)26-21(27)18-17(19(24)30-20(18)25)11-13-4-3-5-16(23)10-13/h3-10,12H,11H2,1-2H3,(H,26,27)/t12-/m0/s1
InChIKeySMQMCNFEOUIGIM-LBPRGKRZSA-N
XLogP6.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate (CID 24952579) is methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is SMQMCNFEOUIGIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18Cl3NO3S/c1-12(14-6-8-15(9-7-14)22(28)29-2)26-21(27)18-17(19(24)30-20(18)25)11-13-4-3-5-16(23)10-13/h3-10,12H,11H2,1-2H3,(H,26,27)/t12-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 482.82 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 24952579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).