2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

C24H28ClNO5S — CID 155718950

IUPAC2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COc1ccc(CC)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClNO5S/c1-4-18-5-9-20(10-6-18)30-15-21(16-32-22-11-7-19(25)8-12-22)31-24(28)26-13-14-29-23(27)17(2)3/h5-12,21H,2,4,13-16H2,1,3H3,(H,26,28)
InChIKeyXUBLVRLULSWOSK-UHFFFAOYSA-N
MW478.01 g/mol
LogP5.29
Rot. Bonds12

About 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 155718950) has the molecular formula C24H28ClNO5S and a molecular weight of 478.01 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID155718950
Molecular FormulaC24H28ClNO5S
Molecular Weight478.01 g/mol
Exact Mass477.14
IUPAC Name2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COc1ccc(CC)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClNO5S/c1-4-18-5-9-20(10-6-18)30-15-21(16-32-22-11-7-19(25)8-12-22)31-24(28)26-13-14-29-23(27)17(2)3/h5-12,21H,2,4,13-16H2,1,3H3,(H,26,28)
InChIKeyXUBLVRLULSWOSK-UHFFFAOYSA-N
XLogP5.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.01
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 165053736
CID 165053736
2-[[1-(4-chlorophenyl)sulfanyl-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 163492135
[1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 158968959
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
CID 118331643
1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322416
2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118331491
3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331563
2-(4-ethylanilino)ethyl 2-methylprop-2-enoate
CID 57248614
5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 139317328
2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123694545
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 155718950) is 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OC(COc1ccc(CC)cc1)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is XUBLVRLULSWOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5S/c1-4-18-5-9-20(10-6-18)30-15-21(16-32-22-11-7-19(25)8-12-22)31-24(28)26-13-14-29-23(27)17(2)3/h5-12,21H,2,4,13-16H2,1,3H3,(H,26,28).
What are the key properties of 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 478.01 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155718950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).