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

C20H22N4O2S2 — CID 7703409

IUPAC(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESCCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C20H22N4O2S2/c1-2-24-18(16-9-6-14-27-16)21-22-20(24)28-17(15-7-4-3-5-8-15)19(25)23-10-12-26-13-11-23/h3-9,14,17H,2,10-13H2,1H3/t17-/m0/s1
InChIKeyQJNCJRLHBPEAQB-KRWDZBQOSA-N
MW414.56 g/mol
LogP3.72
Rot. Bonds6

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

(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone (PubChem CID 7703409) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
PubChem CID7703409
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESCCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C20H22N4O2S2/c1-2-24-18(16-9-6-14-27-16)21-22-20(24)28-17(15-7-4-3-5-8-15)19(25)23-10-12-26-13-11-23/h3-9,14,17H,2,10-13H2,1H3/t17-/m0/s1
InChIKeyQJNCJRLHBPEAQB-KRWDZBQOSA-N
XLogP3.72
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 41075426
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24559266
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 41095555
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16506691
N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40657342
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 17444785
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7181859
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 43032173
1-morpholin-4-yl-2-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 17409352
(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 41083797
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 1155250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The IUPAC name of (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone (CID 7703409) is (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone.
What is the SMILES notation for (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The canonical SMILES for (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone is CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The InChIKey is QJNCJRLHBPEAQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-2-24-18(16-9-6-14-27-16)21-22-20(24)28-17(15-7-4-3-5-8-15)19(25)23-10-12-26-13-11-23/h3-9,14,17H,2,10-13H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone has a molecular weight of 414.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone is sourced from PubChem (CID 7703409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).