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

C30H34ClNO5S — CID 23078185

IUPACethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate
SMILESCCOC(=O)C(CC)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC
InChIInChI=1S/C30H34ClNO5S/c1-4-30(28(33)36-5-2,32-29(34)35-3)18-10-13-23-16-17-26(20-27(23)31)38-25-15-9-14-24(19-25)37-21-22-11-7-6-8-12-22/h6-9,11-12,14-17,19-20H,4-5,10,13,18,21H2,1-3H3,(H,32,34)
InChIKeyKUUBWWKXFJYMFD-UHFFFAOYSA-N
MW556.12 g/mol
LogP7.46
Rot. Bonds13

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

ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate (PubChem CID 23078185) has the molecular formula C30H34ClNO5S and a molecular weight of 556.12 g/mol. Its IUPAC name is ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate
PubChem CID23078185
Molecular FormulaC30H34ClNO5S
Molecular Weight556.12 g/mol
Exact Mass555.18
IUPAC Nameethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate
SMILESCCOC(=O)C(CC)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC
InChIInChI=1S/C30H34ClNO5S/c1-4-30(28(33)36-5-2,32-29(34)35-3)18-10-13-23-16-17-26(20-27(23)31)38-25-15-9-14-24(19-25)37-21-22-11-7-6-8-12-22/h6-9,11-12,14-17,19-20H,4-5,10,13,18,21H2,1-3H3,(H,32,34)
InChIKeyKUUBWWKXFJYMFD-UHFFFAOYSA-N
XLogP7.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.12
LogP ≤ 57.46
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-ethyl-2-(methoxycarbonylamino)pentanoate?
The IUPAC name of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate (CID 23078185) is ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate is CCOC(=O)C(CC)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC.
What is the InChIKey of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate?
The InChIKey is KUUBWWKXFJYMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO5S/c1-4-30(28(33)36-5-2,32-29(34)35-3)18-10-13-23-16-17-26(20-27(23)31)38-25-15-9-14-24(19-25)37-21-22-11-7-6-8-12-22/h6-9,11-12,14-17,19-20H,4-5,10,13,18,21H2,1-3H3,(H,32,34).
What are the key properties of ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate?
ethyl 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-ethyl-2-(methoxycarbonylamino)pentanoate has a molecular weight of 556.12 g/mol, XLogP of 7.46, 13 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-ethyl-2-(methoxycarbonylamino)pentanoate is sourced from PubChem (CID 23078185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).