2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide

C20H22N4O2S2 — CID 90541725

IUPAC2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
SMILESO=C(CSCc1ccccc1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O
InChIInChI=1S/C20H22N4O2S2/c25-18(14-27-13-15-5-2-1-3-6-15)21-10-11-23-20(26)24(16-8-9-16)19(22-23)17-7-4-12-28-17/h1-7,12,16H,8-11,13-14H2,(H,21,25)
InChIKeyYZNSMFYOAXJIGI-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.16
Rot. Bonds9

About 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide

2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide (PubChem CID 90541725) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
PubChem CID90541725
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
SMILESO=C(CSCc1ccccc1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O
InChIInChI=1S/C20H22N4O2S2/c25-18(14-27-13-15-5-2-1-3-6-15)21-10-11-23-20(26)24(16-8-9-16)19(22-23)17-7-4-12-28-17/h1-7,12,16H,8-11,13-14H2,(H,21,25)
InChIKeyYZNSMFYOAXJIGI-UHFFFAOYSA-N
XLogP3.16
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
CID 90541736
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclobutanecarboxamide
CID 90541780
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide
CID 90542685
(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 90541708
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 90541658
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90541844
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(1-methylindol-3-yl)acetamide
CID 71793358
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 90541851
1-cycloheptyl-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
CID 90541855
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 90541786
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 71793384
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 90541702

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide (CID 90541725) is 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide is O=C(CSCc1ccccc1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O.
What is the InChIKey of 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide?
The InChIKey is YZNSMFYOAXJIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c25-18(14-27-13-15-5-2-1-3-6-15)21-10-11-23-20(26)24(16-8-9-16)19(22-23)17-7-4-12-28-17/h1-7,12,16H,8-11,13-14H2,(H,21,25).
What are the key properties of 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide?
2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide has a molecular weight of 414.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 90541725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).