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

C25H21N5OS2 — CID 3985281

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H21N5OS2/c26-15-20-19-13-7-8-14-21(19)33-24(20)27-22(31)16-32-25-29-28-23(17-9-3-1-4-10-17)30(25)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-14,16H2,(H,27,31)
InChIKeyYJHMCAFDRDFIPR-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.48
Rot. Bonds6

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3985281) has the molecular formula C25H21N5OS2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3985281
Molecular FormulaC25H21N5OS2
Molecular Weight471.61 g/mol
Exact Mass471.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H21N5OS2/c26-15-20-19-13-7-8-14-21(19)33-24(20)27-22(31)16-32-25-29-28-23(17-9-3-1-4-10-17)30(25)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-14,16H2,(H,27,31)
InChIKeyYJHMCAFDRDFIPR-UHFFFAOYSA-N
XLogP5.48
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3985281) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YJHMCAFDRDFIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS2/c26-15-20-19-13-7-8-14-21(19)33-24(20)27-22(31)16-32-25-29-28-23(17-9-3-1-4-10-17)30(25)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-14,16H2,(H,27,31).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 471.61 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3985281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).