2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide

C30H22F4N8O2S4 — CID 123261799

IUPAC2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide
SMILESCN(C(=O)C(F)(F)Sc1nnc(-c2ccsc2)n1C)c1ccc(-c2cc(-c3nc(SC(F)(F)C(=O)Nc4ccccc4)n[nH]3)cs2)cc1
InChIInChI=1S/C30H22F4N8O2S4/c1-41(26(44)30(33,34)48-28-40-38-24(42(28)2)18-12-13-45-15-18)21-10-8-17(9-11-21)22-14-19(16-46-22)23-36-27(39-37-23)47-29(31,32)25(43)35-20-6-4-3-5-7-20/h3-16H,1-2H3,(H,35,43)(H,36,37,39)
InChIKeyDOPRXXGRHXKFLH-UHFFFAOYSA-N
MW730.82 g/mol
LogP7.73
Rot. Bonds11

About 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide

2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide (PubChem CID 123261799) has the molecular formula C30H22F4N8O2S4 and a molecular weight of 730.82 g/mol. Its IUPAC name is 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide
PubChem CID123261799
Molecular FormulaC30H22F4N8O2S4
Molecular Weight730.82 g/mol
Exact Mass730.07
IUPAC Name2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide
SMILESCN(C(=O)C(F)(F)Sc1nnc(-c2ccsc2)n1C)c1ccc(-c2cc(-c3nc(SC(F)(F)C(=O)Nc4ccccc4)n[nH]3)cs2)cc1
InChIInChI=1S/C30H22F4N8O2S4/c1-41(26(44)30(33,34)48-28-40-38-24(42(28)2)18-12-13-45-15-18)21-10-8-17(9-11-21)22-14-19(16-46-22)23-36-27(39-37-23)47-29(31,32)25(43)35-20-6-4-3-5-7-20/h3-16H,1-2H3,(H,35,43)(H,36,37,39)
InChIKeyDOPRXXGRHXKFLH-UHFFFAOYSA-N
XLogP7.73
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide?
The IUPAC name of 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide (CID 123261799) is 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide?
The canonical SMILES for 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide is CN(C(=O)C(F)(F)Sc1nnc(-c2ccsc2)n1C)c1ccc(-c2cc(-c3nc(SC(F)(F)C(=O)Nc4ccccc4)n[nH]3)cs2)cc1.
What is the InChIKey of 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide?
The InChIKey is DOPRXXGRHXKFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4N8O2S4/c1-41(26(44)30(33,34)48-28-40-38-24(42(28)2)18-12-13-45-15-18)21-10-8-17(9-11-21)22-14-19(16-46-22)23-36-27(39-37-23)47-29(31,32)25(43)35-20-6-4-3-5-7-20/h3-16H,1-2H3,(H,35,43)(H,36,37,39).
What are the key properties of 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide?
2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide has a molecular weight of 730.82 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[4-[[2,2-difluoro-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]phenyl]thiophen-3-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoro-N-phenylacetamide is sourced from PubChem (CID 123261799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).