4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide

C23H28N2OS — CID 4565677

IUPAC4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide
SMILESCC1CC(C)(C)Cc2c1sc(NC(=O)c1ccc(C(C)(C)C)cc1)c2C#N
InChIInChI=1S/C23H28N2OS/c1-14-11-23(5,6)12-17-18(13-24)21(27-19(14)17)25-20(26)15-7-9-16(10-8-15)22(2,3)4/h7-10,14H,11-12H2,1-6H3,(H,25,26)
InChIKeyHJYXRFUEJJAUMD-UHFFFAOYSA-N
MW380.56 g/mol
LogP6.25
Rot. Bonds2

About 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide

4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide (PubChem CID 4565677) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide
PubChem CID4565677
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide
SMILESCC1CC(C)(C)Cc2c1sc(NC(=O)c1ccc(C(C)(C)C)cc1)c2C#N
InChIInChI=1S/C23H28N2OS/c1-14-11-23(5,6)12-17-18(13-24)21(27-19(14)17)25-20(26)15-7-9-16(10-8-15)22(2,3)4/h7-10,14H,11-12H2,1-6H3,(H,25,26)
InChIKeyHJYXRFUEJJAUMD-UHFFFAOYSA-N
XLogP6.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide with MolForge

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Related Compounds

4-bromo-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)benzamide
CID 7163966
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-2-yl)-4-ethoxybenzamide
CID 7166808
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 7090529
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3506648
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26019165
2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19227818
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
CID 3570548
4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 5100749

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide (CID 4565677) is 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide is CC1CC(C)(C)Cc2c1sc(NC(=O)c1ccc(C(C)(C)C)cc1)c2C#N.
What is the InChIKey of 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide?
The InChIKey is HJYXRFUEJJAUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-14-11-23(5,6)12-17-18(13-24)21(27-19(14)17)25-20(26)15-7-9-16(10-8-15)22(2,3)4/h7-10,14H,11-12H2,1-6H3,(H,25,26).
What are the key properties of 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide?
4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide has a molecular weight of 380.56 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-cyano-5,5,7-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)benzamide is sourced from PubChem (CID 4565677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).