ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate

C15H23N3O2S — CID 63917079

IUPACethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(CSc1nccn1C)(NC1CC1)C1CC1
InChIInChI=1S/C15H23N3O2S/c1-3-20-13(19)15(11-4-5-11,17-12-6-7-12)10-21-14-16-8-9-18(14)2/h8-9,11-12,17H,3-7,10H2,1-2H3
InChIKeyBJVQAXYOCQLTBJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.98
Rot. Bonds8

About ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate

ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate (PubChem CID 63917079) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate
PubChem CID63917079
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Nameethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(CSc1nccn1C)(NC1CC1)C1CC1
InChIInChI=1S/C15H23N3O2S/c1-3-20-13(19)15(11-4-5-11,17-12-6-7-12)10-21-14-16-8-9-18(14)2/h8-9,11-12,17H,3-7,10H2,1-2H3
InChIKeyBJVQAXYOCQLTBJ-UHFFFAOYSA-N
XLogP1.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915943
2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propanamide
CID 63915925
2-(cyclopropylamino)-2-methyl-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol
CID 64820426
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate
CID 63920831
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919069
methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 79622717
ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915936
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 63919318
ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
CID 107781833
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-dimethylpyrrolidin-1-yl)propanoate
CID 79177875
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methylimidazol-1-yl)propanamide
CID 63919496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate (CID 63917079) is ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate is CCOC(=O)C(CSc1nccn1C)(NC1CC1)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The InChIKey is BJVQAXYOCQLTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-20-13(19)15(11-4-5-11,17-12-6-7-12)10-21-14-16-8-9-18(14)2/h8-9,11-12,17H,3-7,10H2,1-2H3.
What are the key properties of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate?
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate has a molecular weight of 309.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate is sourced from PubChem (CID 63917079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).