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

C21H27N5OS2 — CID 46692626

IUPACN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nncn3C3CC3)c2C#N)C1
InChIInChI=1S/C21H27N5OS2/c1-4-21(2,3)13-5-8-15-16(10-22)19(29-17(15)9-13)24-18(27)11-28-20-25-23-12-26(20)14-6-7-14/h12-14H,4-9,11H2,1-3H3,(H,24,27)
InChIKeyUVLCPCHCMUVCSP-UHFFFAOYSA-N
MW429.62 g/mol
LogP4.82
Rot. Bonds7

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 46692626) has the molecular formula C21H27N5OS2 and a molecular weight of 429.62 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID46692626
Molecular FormulaC21H27N5OS2
Molecular Weight429.62 g/mol
Exact Mass429.17
IUPAC NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nncn3C3CC3)c2C#N)C1
InChIInChI=1S/C21H27N5OS2/c1-4-21(2,3)13-5-8-15-16(10-22)19(29-17(15)9-13)24-18(27)11-28-20-25-23-12-26(20)14-6-7-14/h12-14H,4-9,11H2,1-3H3,(H,24,27)
InChIKeyUVLCPCHCMUVCSP-UHFFFAOYSA-N
XLogP4.82
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 42970953
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 42969086
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5-cyclopropyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19727252
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 19727735
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylsulfanylacetamide
CID 125117401
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729868
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 19728724
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730001
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729691
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 903310
N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 124928851
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718242

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 46692626) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nncn3C3CC3)c2C#N)C1.
What is the InChIKey of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UVLCPCHCMUVCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS2/c1-4-21(2,3)13-5-8-15-16(10-22)19(29-17(15)9-13)24-18(27)11-28-20-25-23-12-26(20)14-6-7-14/h12-14H,4-9,11H2,1-3H3,(H,24,27).
What are the key properties of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 429.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46692626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).