N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C43H35FN8O2S4 — CID 123624337

IUPACN-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(c1ccccc1)n1c(SCC(=O)Nc2ccccc2)nnc1-c1csc(-c2ccc(NC(=O)CSc3nnc(-c4ccsc4)n3Cc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C43H35FN8O2S4/c1-28(30-8-4-2-5-9-30)52-41(48-50-43(52)58-27-39(54)45-35-10-6-3-7-11-35)33-22-37(56-25-33)31-14-18-36(19-15-31)46-38(53)26-57-42-49-47-40(32-20-21-55-24-32)51(42)23-29-12-16-34(44)17-13-29/h2-22,24-25,28H,23,26-27H2,1H3,(H,45,54)(H,46,53)
InChIKeyCBPZFXWIQOILII-UHFFFAOYSA-N
MW843.07 g/mol
LogP10.25
Rot. Bonds15

About N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 123624337) has the molecular formula C43H35FN8O2S4 and a molecular weight of 843.07 g/mol. Its IUPAC name is N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID123624337
Molecular FormulaC43H35FN8O2S4
Molecular Weight843.07 g/mol
Exact Mass842.17
IUPAC NameN-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(c1ccccc1)n1c(SCC(=O)Nc2ccccc2)nnc1-c1csc(-c2ccc(NC(=O)CSc3nnc(-c4ccsc4)n3Cc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C43H35FN8O2S4/c1-28(30-8-4-2-5-9-30)52-41(48-50-43(52)58-27-39(54)45-35-10-6-3-7-11-35)33-22-37(56-25-33)31-14-18-36(19-15-31)46-38(53)26-57-42-49-47-40(32-20-21-55-24-32)51(42)23-29-12-16-34(44)17-13-29/h2-22,24-25,28H,23,26-27H2,1H3,(H,45,54)(H,46,53)
InChIKeyCBPZFXWIQOILII-UHFFFAOYSA-N
XLogP10.25
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.07
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 123624337) is N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(c1ccccc1)n1c(SCC(=O)Nc2ccccc2)nnc1-c1csc(-c2ccc(NC(=O)CSc3nnc(-c4ccsc4)n3Cc3ccc(F)cc3)cc2)c1.
What is the InChIKey of N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CBPZFXWIQOILII-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35FN8O2S4/c1-28(30-8-4-2-5-9-30)52-41(48-50-43(52)58-27-39(54)45-35-10-6-3-7-11-35)33-22-37(56-25-33)31-14-18-36(19-15-31)46-38(53)26-57-42-49-47-40(32-20-21-55-24-32)51(42)23-29-12-16-34(44)17-13-29/h2-22,24-25,28H,23,26-27H2,1H3,(H,45,54)(H,46,53).
What are the key properties of N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 843.07 g/mol, XLogP of 10.25, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-2-[[4-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 123624337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).