ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate

C17H25NO2S — CID 63921422

IUPACethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate
SMILESCCNC(CSc1cccc(C)c1)(C(=O)OCC)C1CC1
InChIInChI=1S/C17H25NO2S/c1-4-18-17(14-9-10-14,16(19)20-5-2)12-21-15-8-6-7-13(3)11-15/h6-8,11,14,18H,4-5,9-10,12H2,1-3H3
InChIKeySHJXTDWNCDDNRO-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.41
Rot. Bonds8

About ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate

ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate (PubChem CID 63921422) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate
PubChem CID63921422
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nameethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate
SMILESCCNC(CSc1cccc(C)c1)(C(=O)OCC)C1CC1
InChIInChI=1S/C17H25NO2S/c1-4-18-17(14-9-10-14,16(19)20-5-2)12-21-15-8-6-7-13(3)11-15/h6-8,11,14,18H,4-5,9-10,12H2,1-3H3
InChIKeySHJXTDWNCDDNRO-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid
CID 63917106
ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 63916704
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919464
ethyl 2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanoate
CID 63917282
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoate
CID 63920437
methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63919465
ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
CID 63917859
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
CID 63915893
ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231914
ethyl 2-cyclopropyl-2-(propylamino)-3-thiophen-2-ylsulfanylpropanoate
CID 63915902
methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
CID 63918691

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate (CID 63921422) is ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate is CCNC(CSc1cccc(C)c1)(C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate?
The InChIKey is SHJXTDWNCDDNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-4-18-17(14-9-10-14,16(19)20-5-2)12-21-15-8-6-7-13(3)11-15/h6-8,11,14,18H,4-5,9-10,12H2,1-3H3.
What are the key properties of ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate?
ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate has a molecular weight of 307.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 63921422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).