N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H28N2OS — CID 119584288

IUPACN-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(CN)N(C)C(=O)c1cc2c(s1)CCC(C(C)(C)C)C2
InChIInChI=1S/C17H28N2OS/c1-11(10-18)19(5)16(20)15-9-12-8-13(17(2,3)4)6-7-14(12)21-15/h9,11,13H,6-8,10,18H2,1-5H3
InChIKeyZVTRRFXWVQJUAA-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.32
Rot. Bonds3

About N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 119584288) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID119584288
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(CN)N(C)C(=O)c1cc2c(s1)CCC(C(C)(C)C)C2
InChIInChI=1S/C17H28N2OS/c1-11(10-18)19(5)16(20)15-9-12-8-13(17(2,3)4)6-7-14(12)21-15/h9,11,13H,6-8,10,18H2,1-5H3
InChIKeyZVTRRFXWVQJUAA-UHFFFAOYSA-N
XLogP3.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-(1-aminopropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119584997
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
5-tert-butyl-N-(3-methoxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60593252
5-tert-butyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55370310
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336
[(2S)-1-amino-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652339
[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119519986
N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42908776
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652335
[(2S,3S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9426767
[2-(carbamoylamino)-2-oxoethyl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652308

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 119584288) is N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(CN)N(C)C(=O)c1cc2c(s1)CCC(C(C)(C)C)C2.
What is the InChIKey of N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ZVTRRFXWVQJUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-11(10-18)19(5)16(20)15-9-12-8-13(17(2,3)4)6-7-14(12)21-15/h9,11,13H,6-8,10,18H2,1-5H3.
What are the key properties of N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 308.49 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-5-tert-butyl-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119584288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).