methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate

C17H22N2O2S — CID 70000480

IUPACmethyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate
SMILESCOC(=O)CCc1nc(C(C)C)c(Sc2ccccc2)n1C
InChIInChI=1S/C17H22N2O2S/c1-12(2)16-17(22-13-8-6-5-7-9-13)19(3)14(18-16)10-11-15(20)21-4/h5-9,12H,10-11H2,1-4H3
InChIKeyGGPCNTARSGVYHM-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.80
Rot. Bonds6

About methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate

methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate (PubChem CID 70000480) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate
PubChem CID70000480
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Namemethyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate
SMILESCOC(=O)CCc1nc(C(C)C)c(Sc2ccccc2)n1C
InChIInChI=1S/C17H22N2O2S/c1-12(2)16-17(22-13-8-6-5-7-9-13)19(3)14(18-16)10-11-15(20)21-4/h5-9,12H,10-11H2,1-4H3
InChIKeyGGPCNTARSGVYHM-UHFFFAOYSA-N
XLogP3.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67558753
methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate
CID 22131008
[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methylurea
CID 21147125
2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
CID 140978530
[5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methanamine;hydrochloride
CID 22130251
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55476478
methyl 4-methylboranyl-4-phenylsulfanylbutanoate
CID 142153831
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
CID 140978488
methyl 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propanoate
CID 14401625
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 107039787

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate?
The IUPAC name of methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate (CID 70000480) is methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate is COC(=O)CCc1nc(C(C)C)c(Sc2ccccc2)n1C.
What is the InChIKey of methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate?
The InChIKey is GGPCNTARSGVYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12(2)16-17(22-13-8-6-5-7-9-13)19(3)14(18-16)10-11-15(20)21-4/h5-9,12H,10-11H2,1-4H3.
What are the key properties of methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate?
methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate has a molecular weight of 318.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate is sourced from PubChem (CID 70000480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).