N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H28N2O2S — CID 60590111

IUPACN-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)NC(Cc3ccccc3)C(N)=O)cc2C1
InChIInChI=1S/C22H28N2O2S/c1-22(2,3)16-9-10-18-15(12-16)13-19(27-18)21(26)24-17(20(23)25)11-14-7-5-4-6-8-14/h4-8,13,16-17H,9-12H2,1-3H3,(H2,23,25)(H,24,26)
InChIKeyBSFIWTWRNIJGKO-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.73
Rot. Bonds5

About N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60590111) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60590111
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C1CCc2sc(C(=O)NC(Cc3ccccc3)C(N)=O)cc2C1
InChIInChI=1S/C22H28N2O2S/c1-22(2,3)16-9-10-18-15(12-16)13-19(27-18)21(26)24-17(20(23)25)11-14-7-5-4-6-8-14/h4-8,13,16-17H,9-12H2,1-3H3,(H2,23,25)(H,24,26)
InChIKeyBSFIWTWRNIJGKO-UHFFFAOYSA-N
XLogP3.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60590111) is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)(C)C1CCc2sc(C(=O)NC(Cc3ccccc3)C(N)=O)cc2C1.
What is the InChIKey of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is BSFIWTWRNIJGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-22(2,3)16-9-10-18-15(12-16)13-19(27-18)21(26)24-17(20(23)25)11-14-7-5-4-6-8-14/h4-8,13,16-17H,9-12H2,1-3H3,(H2,23,25)(H,24,26).
What are the key properties of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60590111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).