N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide

C25H31N5O3S3 — CID 4831233

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1sc3c(c1C#N)CCC(C)C3)n2CC
InChIInChI=1S/C25H31N5O3S3/c1-5-29(6-2)36(32,33)17-9-11-21-20(13-17)27-25(30(21)7-3)34-15-23(31)28-24-19(14-26)18-10-8-16(4)12-22(18)35-24/h9,11,13,16H,5-8,10,12,15H2,1-4H3,(H,28,31)
InChIKeyCDZHPGZVCKLTQU-UHFFFAOYSA-N
MW545.76 g/mol
LogP4.88
Rot. Bonds9

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide (PubChem CID 4831233) has the molecular formula C25H31N5O3S3 and a molecular weight of 545.76 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
PubChem CID4831233
Molecular FormulaC25H31N5O3S3
Molecular Weight545.76 g/mol
Exact Mass545.16
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1sc3c(c1C#N)CCC(C)C3)n2CC
InChIInChI=1S/C25H31N5O3S3/c1-5-29(6-2)36(32,33)17-9-11-21-20(13-17)27-25(30(21)7-3)34-15-23(31)28-24-19(14-26)18-10-8-16(4)12-22(18)35-24/h9,11,13,16H,5-8,10,12,15H2,1-4H3,(H,28,31)
InChIKeyCDZHPGZVCKLTQU-UHFFFAOYSA-N
XLogP4.88
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.76
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 18283567
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675562
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19728469
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2462417
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720101
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636924
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635885
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19631892
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17262568
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 18288259

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide (CID 4831233) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1sc3c(c1C#N)CCC(C)C3)n2CC.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide?
The InChIKey is CDZHPGZVCKLTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S3/c1-5-29(6-2)36(32,33)17-9-11-21-20(13-17)27-25(30(21)7-3)34-15-23(31)28-24-19(14-26)18-10-8-16(4)12-22(18)35-24/h9,11,13,16H,5-8,10,12,15H2,1-4H3,(H,28,31).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 545.76 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4831233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).