ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate

C16H22N4O2S3 — CID 31945322

IUPACethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1Cn1nc(-c2cccs2)n(CC)c1=S
InChIInChI=1S/C16H22N4O2S3/c1-3-19-14(13-6-5-8-25-13)17-20(16(19)23)11-18-7-9-24-10-12(18)15(21)22-4-2/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-/m0/s1
InChIKeyHEDUTLAGNYFWBU-LBPRGKRZSA-N
MW398.58 g/mol
LogP3.10
Rot. Bonds6

About ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate

ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate (PubChem CID 31945322) has the molecular formula C16H22N4O2S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate
PubChem CID31945322
Molecular FormulaC16H22N4O2S3
Molecular Weight398.58 g/mol
Exact Mass398.09
IUPAC Nameethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1Cn1nc(-c2cccs2)n(CC)c1=S
InChIInChI=1S/C16H22N4O2S3/c1-3-19-14(13-6-5-8-25-13)17-20(16(19)23)11-18-7-9-24-10-12(18)15(21)22-4-2/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-/m0/s1
InChIKeyHEDUTLAGNYFWBU-LBPRGKRZSA-N
XLogP3.10
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
CID 3472724
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317582
4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2106143
[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870300
cyclopropyl-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
CID 9285696
4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323214
4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17439223
ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate
CID 46481619
4-cyclopropyl-2-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 95635127
4-cyclopropyl-2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 95635128

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate (CID 31945322) is ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate is CCOC(=O)[C@@H]1CSCCN1Cn1nc(-c2cccs2)n(CC)c1=S.
What is the InChIKey of ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate?
The InChIKey is HEDUTLAGNYFWBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O2S3/c1-3-19-14(13-6-5-8-25-13)17-20(16(19)23)11-18-7-9-24-10-12(18)15(21)22-4-2/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate?
ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate has a molecular weight of 398.58 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 31945322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).