methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate

C20H21ClN2O3S — CID 96999705

IUPACmethyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate
SMILESCOCCn1c(S[C@@H](Cc2ccccc2)C(=O)OC)nc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN2O3S/c1-25-11-10-23-17-9-8-15(21)13-16(17)22-20(23)27-18(19(24)26-2)12-14-6-4-3-5-7-14/h3-9,13,18H,10-12H2,1-2H3/t18-/m0/s1
InChIKeyZWXKWXLWVFLQIJ-SFHVURJKSA-N
MW404.92 g/mol
LogP4.21
Rot. Bonds8

About methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate

methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate (PubChem CID 96999705) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate
PubChem CID96999705
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Namemethyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate
SMILESCOCCn1c(S[C@@H](Cc2ccccc2)C(=O)OC)nc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN2O3S/c1-25-11-10-23-17-9-8-15(21)13-16(17)22-20(23)27-18(19(24)26-2)12-14-6-4-3-5-7-14/h3-9,13,18H,10-12H2,1-2H3/t18-/m0/s1
InChIKeyZWXKWXLWVFLQIJ-SFHVURJKSA-N
XLogP4.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate (CID 96999705) is methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate is COCCn1c(S[C@@H](Cc2ccccc2)C(=O)OC)nc2cc(Cl)ccc21.
What is the InChIKey of methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate?
The InChIKey is ZWXKWXLWVFLQIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-25-11-10-23-17-9-8-15(21)13-16(17)22-20(23)27-18(19(24)26-2)12-14-6-4-3-5-7-14/h3-9,13,18H,10-12H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate?
methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate has a molecular weight of 404.92 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate is sourced from PubChem (CID 96999705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).