methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate

C17H17N3O2S2 — CID 41075426

IUPACmethyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
SMILESCCn1c(S[C@H](C(=O)OC)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C17H17N3O2S2/c1-3-20-15(13-10-7-11-23-13)18-19-17(20)24-14(16(21)22-2)12-8-5-4-6-9-12/h4-11,14H,3H2,1-2H3/t14-/m0/s1
InChIKeyUSEANLXRZWWFIH-AWEZNQCLSA-N
MW359.48 g/mol
LogP4.03
Rot. Bonds6

About methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate

methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate (PubChem CID 41075426) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
PubChem CID41075426
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Namemethyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
SMILESCCn1c(S[C@H](C(=O)OC)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C17H17N3O2S2/c1-3-20-15(13-10-7-11-23-13)18-19-17(20)24-14(16(21)22-2)12-8-5-4-6-9-12/h4-11,14H,3H2,1-2H3/t14-/m0/s1
InChIKeyUSEANLXRZWWFIH-AWEZNQCLSA-N
XLogP4.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 7703409
N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
(2-methoxyphenyl) 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78777322
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2633812
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 4857354
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7266189
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2479588
methyl (2S)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 99609477
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 51302797

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate (CID 41075426) is methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate is CCn1c(S[C@H](C(=O)OC)c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
The InChIKey is USEANLXRZWWFIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-3-20-15(13-10-7-11-23-13)18-19-17(20)24-14(16(21)22-2)12-8-5-4-6-9-12/h4-11,14H,3H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate has a molecular weight of 359.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 41075426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).