N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide

C21H23ClN2OS2 — CID 3900815

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CSc3ccc(Cl)cc3)c2C#N)C1
InChIInChI=1S/C21H23ClN2OS2/c1-21(2,3)13-4-9-16-17(11-23)20(27-18(16)10-13)24-19(25)12-26-15-7-5-14(22)6-8-15/h5-8,13H,4,9-10,12H2,1-3H3,(H,24,25)
InChIKeyGPPVPKQYNGHUDT-UHFFFAOYSA-N
MW419.02 g/mol
LogP6.15
Rot. Bonds4

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 3900815) has the molecular formula C21H23ClN2OS2 and a molecular weight of 419.02 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID3900815
Molecular FormulaC21H23ClN2OS2
Molecular Weight419.02 g/mol
Exact Mass418.09
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CSc3ccc(Cl)cc3)c2C#N)C1
InChIInChI=1S/C21H23ClN2OS2/c1-21(2,3)13-4-9-16-17(11-23)20(27-18(16)10-13)24-19(25)12-26-15-7-5-14(22)6-8-15/h5-8,13H,4,9-10,12H2,1-3H3,(H,24,25)
InChIKeyGPPVPKQYNGHUDT-UHFFFAOYSA-N
XLogP6.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.02
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide with MolForge

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Related Compounds

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-naphthalen-1-ylsulfanylacetamide
CID 39378532
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 124540059
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 124540060
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 5191150
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644736
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3604497
N-[(1S)-1-[5-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126361690
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22194842
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide (CID 3900815) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide is CC(C)(C)C1CCc2c(sc(NC(=O)CSc3ccc(Cl)cc3)c2C#N)C1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is GPPVPKQYNGHUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS2/c1-21(2,3)13-4-9-16-17(11-23)20(27-18(16)10-13)24-19(25)12-26-15-7-5-14(22)6-8-15/h5-8,13H,4,9-10,12H2,1-3H3,(H,24,25).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 419.02 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 3900815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).