ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

C18H22N4O4S — CID 9387448

IUPACethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)n1C
InChIInChI=1S/C18H22N4O4S/c1-5-26-16(24)10-15-20-21-18(22(15)4)27-12(3)17(25)19-14-8-6-7-13(9-14)11(2)23/h6-9,12H,5,10H2,1-4H3,(H,19,25)/t12-/m0/s1
InChIKeyGMSKIWHVKKTPOE-LBPRGKRZSA-N
MW390.47 g/mol
LogP2.24
Rot. Bonds8

About ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387448) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387448
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nameethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)n1C
InChIInChI=1S/C18H22N4O4S/c1-5-26-16(24)10-15-20-21-18(22(15)4)27-12(3)17(25)19-14-8-6-7-13(9-14)11(2)23/h6-9,12H,5,10H2,1-4H3,(H,19,25)/t12-/m0/s1
InChIKeyGMSKIWHVKKTPOE-LBPRGKRZSA-N
XLogP2.24
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387531
ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387722
ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387748
ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387705
N-(3-acetylphenyl)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3996524
(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7556278
(2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7556280
(2R)-N-(3-acetylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815927
ethyl 2-[5-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387671
N-(3-acetylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868926
(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7427372
ethyl 2-[5-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387448) is ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)n1C.
What is the InChIKey of ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is GMSKIWHVKKTPOE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-5-26-16(24)10-15-20-21-18(22(15)4)27-12(3)17(25)19-14-8-6-7-13(9-14)11(2)23/h6-9,12H,5,10H2,1-4H3,(H,19,25)/t12-/m0/s1.
What are the key properties of ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 390.47 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).