ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate

C31H36ClNO5S — CID 23094213

IUPACethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate
SMILESCCCC(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)OCC
InChIInChI=1S/C31H36ClNO5S/c1-4-18-31(29(34)37-5-2,33-30(35)36-3)19-10-13-24-16-17-27(21-28(24)32)39-26-15-9-14-25(20-26)38-22-23-11-7-6-8-12-23/h6-9,11-12,14-17,20-21H,4-5,10,13,18-19,22H2,1-3H3,(H,33,35)
InChIKeyXHWPDYHUAAOZEZ-UHFFFAOYSA-N
MW570.15 g/mol
LogP7.85
Rot. Bonds14

About ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate

ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate (PubChem CID 23094213) has the molecular formula C31H36ClNO5S and a molecular weight of 570.15 g/mol. Its IUPAC name is ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate.

Molecular Properties

Compound Nameethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate
PubChem CID23094213
Molecular FormulaC31H36ClNO5S
Molecular Weight570.15 g/mol
Exact Mass569.20
IUPAC Nameethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate
SMILESCCCC(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)OCC
InChIInChI=1S/C31H36ClNO5S/c1-4-18-31(29(34)37-5-2,33-30(35)36-3)19-10-13-24-16-17-27(21-28(24)32)39-26-15-9-14-25(20-26)38-22-23-11-7-6-8-12-23/h6-9,11-12,14-17,20-21H,4-5,10,13,18-19,22H2,1-3H3,(H,33,35)
InChIKeyXHWPDYHUAAOZEZ-UHFFFAOYSA-N
XLogP7.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate?
The IUPAC name of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate (CID 23094213) is ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate.
What is the SMILES notation for ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate?
The canonical SMILES for ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate is CCCC(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)(NC(=O)OC)C(=O)OCC.
What is the InChIKey of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate?
The InChIKey is XHWPDYHUAAOZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO5S/c1-4-18-31(29(34)37-5-2,33-30(35)36-3)19-10-13-24-16-17-27(21-28(24)32)39-26-15-9-14-25(20-26)38-22-23-11-7-6-8-12-23/h6-9,11-12,14-17,20-21H,4-5,10,13,18-19,22H2,1-3H3,(H,33,35).
What are the key properties of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate?
ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate has a molecular weight of 570.15 g/mol, XLogP of 7.85, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-propylpentanoate is sourced from PubChem (CID 23094213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).