N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide

C21H24N2OS — CID 1221226

IUPACN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C21H24N2OS/c1-13-7-5-6-8-15(13)19(24)23-20-17(12-22)16-10-9-14(21(2,3)4)11-18(16)25-20/h5-8,14H,9-11H2,1-4H3,(H,23,24)/t14-/m0/s1
InChIKeyWYXHIXYPQJMLFB-AWEZNQCLSA-N
MW352.50 g/mol
LogP5.33
Rot. Bonds2

About N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide (PubChem CID 1221226) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
PubChem CID1221226
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC NameN-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C21H24N2OS/c1-13-7-5-6-8-15(13)19(24)23-20-17(12-22)16-10-9-14(21(2,3)4)11-18(16)25-20/h5-8,14H,9-11H2,1-4H3,(H,23,24)/t14-/m0/s1
InChIKeyWYXHIXYPQJMLFB-AWEZNQCLSA-N
XLogP5.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide with MolForge

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Related Compounds

N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 7301227
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-iodobenzamide
CID 2200015
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-difluorobenzamide
CID 3336151
6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898947
N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4525376
6-tert-butyl-2-[(2-methylbenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3619652
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chlorobenzamide
CID 3533606
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-propan-2-ylbenzamide
CID 4162413
2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020263
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3604497
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylbenzamide
CID 43430839

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide (CID 1221226) is N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2.
What is the InChIKey of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide?
The InChIKey is WYXHIXYPQJMLFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-13-7-5-6-8-15(13)19(24)23-20-17(12-22)16-10-9-14(21(2,3)4)11-18(16)25-20/h5-8,14H,9-11H2,1-4H3,(H,23,24)/t14-/m0/s1.
What are the key properties of N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide?
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide has a molecular weight of 352.50 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide is sourced from PubChem (CID 1221226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).