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

C29H32ClNO5S — CID 23078198

IUPACethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate
SMILESCCOC(=O)C(C)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC
InChIInChI=1S/C29H32ClNO5S/c1-4-35-27(32)29(2,31-28(33)34-3)17-9-12-22-15-16-25(19-26(22)30)37-24-14-8-13-23(18-24)36-20-21-10-6-5-7-11-21/h5-8,10-11,13-16,18-19H,4,9,12,17,20H2,1-3H3,(H,31,33)
InChIKeyOKEGUUPCUFGLBW-UHFFFAOYSA-N
MW542.10 g/mol
LogP7.07
Rot. Bonds12

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

ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate (PubChem CID 23078198) has the molecular formula C29H32ClNO5S and a molecular weight of 542.10 g/mol. Its IUPAC name is ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate
PubChem CID23078198
Molecular FormulaC29H32ClNO5S
Molecular Weight542.10 g/mol
Exact Mass541.17
IUPAC Nameethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate
SMILESCCOC(=O)C(C)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC
InChIInChI=1S/C29H32ClNO5S/c1-4-35-27(32)29(2,31-28(33)34-3)17-9-12-22-15-16-25(19-26(22)30)37-24-14-8-13-23(18-24)36-20-21-10-6-5-7-11-21/h5-8,10-11,13-16,18-19H,4,9,12,17,20H2,1-3H3,(H,31,33)
InChIKeyOKEGUUPCUFGLBW-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate?
The IUPAC name of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate (CID 23078198) is ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate.
What is the SMILES notation for ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate?
The canonical SMILES for ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate is CCOC(=O)C(C)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC.
What is the InChIKey of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate?
The InChIKey is OKEGUUPCUFGLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO5S/c1-4-35-27(32)29(2,31-28(33)34-3)17-9-12-22-15-16-25(19-26(22)30)37-24-14-8-13-23(18-24)36-20-21-10-6-5-7-11-21/h5-8,10-11,13-16,18-19H,4,9,12,17,20H2,1-3H3,(H,31,33).
What are the key properties of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate?
ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate 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 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(methoxycarbonylamino)-2-methylpentanoate is sourced from PubChem (CID 23078198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).