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

C18H22N4OS3 — CID 42970953

IUPACN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nncs3)c2C#N)C1
InChIInChI=1S/C18H22N4OS3/c1-4-18(2,3)11-5-6-12-13(8-19)16(26-14(12)7-11)21-15(23)9-24-17-22-20-10-25-17/h10-11H,4-7,9H2,1-3H3,(H,21,23)
InChIKeyHCVQFROJKINVFO-UHFFFAOYSA-N
MW406.60 g/mol
LogP4.74
Rot. Bonds6

About 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

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 (PubChem CID 42970953) has the molecular formula C18H22N4OS3 and a molecular weight of 406.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
PubChem CID42970953
Molecular FormulaC18H22N4OS3
Molecular Weight406.60 g/mol
Exact Mass406.10
IUPAC NameN-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nncs3)c2C#N)C1
InChIInChI=1S/C18H22N4OS3/c1-4-18(2,3)11-5-6-12-13(8-19)16(26-14(12)7-11)21-15(23)9-24-17-22-20-10-25-17/h10-11H,4-7,9H2,1-3H3,(H,21,23)
InChIKeyHCVQFROJKINVFO-UHFFFAOYSA-N
XLogP4.74
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.74
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-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide with MolForge

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Related Compounds

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
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-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 19727735
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-[(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-[[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-[(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-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729691
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(dimethylamino)acetamide
CID 22200583
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

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-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C1CCc2c(sc(NC(=O)CSc3nncs3)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-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The InChIKey is HCVQFROJKINVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS3/c1-4-18(2,3)11-5-6-12-13(8-19)16(26-14(12)7-11)21-15(23)9-24-17-22-20-10-25-17/h10-11H,4-7,9H2,1-3H3,(H,21,23).
What are the key properties of 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?
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 has a molecular weight of 406.60 g/mol, XLogP of 4.74, 6 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-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 42970953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).