2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate

C27H32N2O10S3 — CID 163640724

IUPAC2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCSc1ccc(S(=O)(=O)c2ccc(SCCOC(=O)NCCOC(C)=O)cc2)cc1
InChIInChI=1S/C27H32N2O10S3/c1-3-25(31)37-15-13-29-27(33)39-17-19-41-22-6-10-24(11-7-22)42(34,35)23-8-4-21(5-9-23)40-18-16-38-26(32)28-12-14-36-20(2)30/h3-11H,1,12-19H2,2H3,(H,28,32)(H,29,33)
InChIKeyIEAJNEDSAPXINO-UHFFFAOYSA-N
MW640.76 g/mol
LogP3.45
Rot. Bonds17

About 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate

2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate (PubChem CID 163640724) has the molecular formula C27H32N2O10S3 and a molecular weight of 640.76 g/mol. Its IUPAC name is 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate
PubChem CID163640724
Molecular FormulaC27H32N2O10S3
Molecular Weight640.76 g/mol
Exact Mass640.12
IUPAC Name2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCCSc1ccc(S(=O)(=O)c2ccc(SCCOC(=O)NCCOC(C)=O)cc2)cc1
InChIInChI=1S/C27H32N2O10S3/c1-3-25(31)37-15-13-29-27(33)39-17-19-41-22-6-10-24(11-7-22)42(34,35)23-8-4-21(5-9-23)40-18-16-38-26(32)28-12-14-36-20(2)30/h3-11H,1,12-19H2,2H3,(H,28,32)(H,29,33)
InChIKeyIEAJNEDSAPXINO-UHFFFAOYSA-N
XLogP3.45
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate (CID 163640724) is 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCCSc1ccc(S(=O)(=O)c2ccc(SCCOC(=O)NCCOC(C)=O)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate?
The InChIKey is IEAJNEDSAPXINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O10S3/c1-3-25(31)37-15-13-29-27(33)39-17-19-41-22-6-10-24(11-7-22)42(34,35)23-8-4-21(5-9-23)40-18-16-38-26(32)28-12-14-36-20(2)30/h3-11H,1,12-19H2,2H3,(H,28,32)(H,29,33).
What are the key properties of 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate?
2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 640.76 g/mol, XLogP of 3.45, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 163640724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).