diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate

C30H32ClNO6S — CID 24860043

IUPACdiethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C30H32ClNO6S/c1-4-36-28(34)30(32-21(3)33,29(35)37-5-2)17-16-23-14-15-26(19-27(23)31)39-25-13-9-12-24(18-25)38-20-22-10-7-6-8-11-22/h6-15,18-19H,4-5,16-17,20H2,1-3H3,(H,32,33)
InChIKeyZTTLASXWMHLFSM-UHFFFAOYSA-N
MW570.11 g/mol
LogP6.00
Rot. Bonds13

About diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate

diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate (PubChem CID 24860043) has the molecular formula C30H32ClNO6S and a molecular weight of 570.11 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate
PubChem CID24860043
Molecular FormulaC30H32ClNO6S
Molecular Weight570.11 g/mol
Exact Mass569.16
IUPAC Namediethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C30H32ClNO6S/c1-4-36-28(34)30(32-21(3)33,29(35)37-5-2)17-16-23-14-15-26(19-27(23)31)39-25-13-9-12-24(18-25)38-20-22-10-7-6-8-11-22/h6-15,18-19H,4-5,16-17,20H2,1-3H3,(H,32,33)
InChIKeyZTTLASXWMHLFSM-UHFFFAOYSA-N
XLogP6.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate 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 diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate (CID 24860043) is diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate is CCOC(=O)C(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate?
The InChIKey is ZTTLASXWMHLFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO6S/c1-4-36-28(34)30(32-21(3)33,29(35)37-5-2)17-16-23-14-15-26(19-27(23)31)39-25-13-9-12-24(18-25)38-20-22-10-7-6-8-11-22/h6-15,18-19H,4-5,16-17,20H2,1-3H3,(H,32,33).
What are the key properties of diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate?
diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate has a molecular weight of 570.11 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]ethyl]propanedioate is sourced from PubChem (CID 24860043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).