2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C24H25ClN6O2S2 — CID 2239319

IUPAC2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C24H25ClN6O2S2/c25-16-5-7-17(8-6-16)31-21(14-30-9-11-33-12-10-30)28-29-24(31)34-15-22(32)27-23-19(13-26)18-3-1-2-4-20(18)35-23/h5-8H,1-4,9-12,14-15H2,(H,27,32)
InChIKeyZPATUCDDOWPFCD-UHFFFAOYSA-N
MW529.09 g/mol
LogP4.30
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 2239319) has the molecular formula C24H25ClN6O2S2 and a molecular weight of 529.09 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID2239319
Molecular FormulaC24H25ClN6O2S2
Molecular Weight529.09 g/mol
Exact Mass528.12
IUPAC Name2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C24H25ClN6O2S2/c25-16-5-7-17(8-6-16)31-21(14-30-9-11-33-12-10-30)28-29-24(31)34-15-22(32)27-23-19(13-26)18-3-1-2-4-20(18)35-23/h5-8H,1-4,9-12,14-15H2,(H,27,32)
InChIKeyZPATUCDDOWPFCD-UHFFFAOYSA-N
XLogP4.30
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.09
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515203
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3812326
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3135074
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126208171
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500038
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3167122
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 22195796
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3627913
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013948
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22198448
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 55504345
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-morpholin-4-ylacetamide
CID 705201

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 2239319) is 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is N#Cc1c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)sc2c1CCCC2.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is ZPATUCDDOWPFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2S2/c25-16-5-7-17(8-6-16)31-21(14-30-9-11-33-12-10-30)28-29-24(31)34-15-22(32)27-23-19(13-26)18-3-1-2-4-20(18)35-23/h5-8H,1-4,9-12,14-15H2,(H,27,32).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 529.09 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 2239319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).