N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide

C19H28N3O2S+ — CID 7473129

IUPACN-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CCOCC3)c2C#N)C1
InChIInChI=1S/C19H27N3O2S/c1-19(2,3)13-4-5-14-15(11-20)18(25-16(14)10-13)21-17(23)12-22-6-8-24-9-7-22/h13H,4-10,12H2,1-3H3,(H,21,23)/p+1/t13-/m1/s1
InChIKeySKKONAKHCWVJTJ-CYBMUJFWSA-O
MW362.52 g/mol
LogP1.62
Rot. Bonds3

About N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide

N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide (PubChem CID 7473129) has the molecular formula C19H28N3O2S+ and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide.

Molecular Properties

Compound NameN-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide
PubChem CID7473129
Molecular FormulaC19H28N3O2S+
Molecular Weight362.52 g/mol
Exact Mass362.19
IUPAC NameN-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CCOCC3)c2C#N)C1
InChIInChI=1S/C19H27N3O2S/c1-19(2,3)13-4-5-14-15(11-20)18(25-16(14)10-13)21-17(23)12-22-6-8-24-9-7-22/h13H,4-10,12H2,1-3H3,(H,21,23)/p+1/t13-/m1/s1
InChIKeySKKONAKHCWVJTJ-CYBMUJFWSA-O
XLogP1.62
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

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
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
(3R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide
CID 95271562
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3604497
(2S)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-2-carboxamide
CID 840031
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-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 71894408
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide
CID 26012806
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propylpiperazin-1-yl)acetamide
CID 29055839

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide?
The IUPAC name of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide (CID 7473129) is N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide.
What is the SMILES notation for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide?
The canonical SMILES for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CCOCC3)c2C#N)C1.
What is the InChIKey of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide?
The InChIKey is SKKONAKHCWVJTJ-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H27N3O2S/c1-19(2,3)13-4-5-14-15(11-20)18(25-16(14)10-13)21-17(23)12-22-6-8-24-9-7-22/h13H,4-10,12H2,1-3H3,(H,21,23)/p+1/t13-/m1/s1.
What are the key properties of N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide?
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide has a molecular weight of 362.52 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ium-4-ylacetamide is sourced from PubChem (CID 7473129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).