ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate

C29H32ClNO5S — CID 23078144

IUPACethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate
SMILESCCOC(=O)C(CC)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC
InChIInChI=1S/C29H32ClNO5S/c1-4-29(27(32)35-5-2,31-28(33)34-3)17-16-22-14-15-25(19-26(22)30)37-24-13-9-12-23(18-24)36-20-21-10-7-6-8-11-21/h6-15,18-19H,4-5,16-17,20H2,1-3H3,(H,31,33)
InChIKeyWZPWWOPUYYZHQS-UHFFFAOYSA-N
MW542.10 g/mol
LogP7.07
Rot. Bonds12

About ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate

ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate (PubChem CID 23078144) has the molecular formula C29H32ClNO5S and a molecular weight of 542.10 g/mol. Its IUPAC name is ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate
PubChem CID23078144
Molecular FormulaC29H32ClNO5S
Molecular Weight542.10 g/mol
Exact Mass541.17
IUPAC Nameethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate
SMILESCCOC(=O)C(CC)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC
InChIInChI=1S/C29H32ClNO5S/c1-4-29(27(32)35-5-2,31-28(33)34-3)17-16-22-14-15-25(19-26(22)30)37-24-13-9-12-23(18-24)36-20-21-10-7-6-8-11-21/h6-15,18-19H,4-5,16-17,20H2,1-3H3,(H,31,33)
InChIKeyWZPWWOPUYYZHQS-UHFFFAOYSA-N
XLogP7.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.10
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate 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 ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate?
The IUPAC name of ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate (CID 23078144) is ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate?
The canonical SMILES for ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate is CCOC(=O)C(CC)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC.
What is the InChIKey of ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate?
The InChIKey is WZPWWOPUYYZHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO5S/c1-4-29(27(32)35-5-2,31-28(33)34-3)17-16-22-14-15-25(19-26(22)30)37-24-13-9-12-23(18-24)36-20-21-10-7-6-8-11-21/h6-15,18-19H,4-5,16-17,20H2,1-3H3,(H,31,33).
What are the key properties of ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate?
ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate has a molecular weight of 542.10 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)butanoate is sourced from PubChem (CID 23078144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).