[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C21H23N3O4S — CID 7359450

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)CSc2nnc(-c3ccco3)n2CC)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-15-8-10-16(11-9-15)19(26)14(3)28-18(25)13-29-21-23-22-20(24(21)5-2)17-7-6-12-27-17/h6-12,14H,4-5,13H2,1-3H3/t14-/m1/s1
InChIKeyMSRBVPONSDBQNB-CQSZACIVSA-N
MW413.50 g/mol
LogP4.03
Rot. Bonds9

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7359450) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7359450
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)CSc2nnc(-c3ccco3)n2CC)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-15-8-10-16(11-9-15)19(26)14(3)28-18(25)13-29-21-23-22-20(24(21)5-2)17-7-6-12-27-17/h6-12,14H,4-5,13H2,1-3H3/t14-/m1/s1
InChIKeyMSRBVPONSDBQNB-CQSZACIVSA-N
XLogP4.03
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738033
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7738022
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42925546
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696
[2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 47093853
[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 92786820
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7265876
9H-fluoren-9-yl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359452
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359504
methyl 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6470774
1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51222913

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7359450) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCc1ccc(C(=O)[C@@H](C)OC(=O)CSc2nnc(-c3ccco3)n2CC)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is MSRBVPONSDBQNB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-15-8-10-16(11-9-15)19(26)14(3)28-18(25)13-29-21-23-22-20(24(21)5-2)17-7-6-12-27-17/h6-12,14H,4-5,13H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 413.50 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7359450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).