N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide

C18H23N3O2S2 — CID 71904534

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CN3CSCC3=O)c2C#N)C1
InChIInChI=1S/C18H23N3O2S2/c1-18(2,3)11-4-5-12-13(7-19)17(25-14(12)6-11)20-15(22)8-21-10-24-9-16(21)23/h11H,4-6,8-10H2,1-3H3,(H,20,22)
InChIKeyVUAJWVSDXUZIBT-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.24
Rot. Bonds3

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide (PubChem CID 71904534) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
PubChem CID71904534
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)CN3CSCC3=O)c2C#N)C1
InChIInChI=1S/C18H23N3O2S2/c1-18(2,3)11-4-5-12-13(7-19)17(25-14(12)6-11)20-15(22)8-21-10-24-9-16(21)23/h11H,4-6,8-10H2,1-3H3,(H,20,22)
InChIKeyVUAJWVSDXUZIBT-UHFFFAOYSA-N
XLogP3.24
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 2231176
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propylpiperazin-1-yl)acetamide
CID 29055839
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
1-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 177230191
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 71894408
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22195321
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-chlorophenyl)sulfanylacetamide
CID 3900815
2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22194346
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 2227274

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-oxo-1,3-thiazolidin-3-yl)acetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide (CID 71904534) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide is CC(C)(C)C1CCc2c(sc(NC(=O)CN3CSCC3=O)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-oxo-1,3-thiazolidin-3-yl)acetamide?
The InChIKey is VUAJWVSDXUZIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-18(2,3)11-4-5-12-13(7-19)17(25-14(12)6-11)20-15(22)8-21-10-24-9-16(21)23/h11H,4-6,8-10H2,1-3H3,(H,20,22).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide has a molecular weight of 377.54 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-oxo-1,3-thiazolidin-3-yl)acetamide is sourced from PubChem (CID 71904534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).