N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

C21H33N3O3S — CID 30689405

IUPACN-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C21H33N3O3S/c1-12(22-19(27)21(5,6)7)17(25)23-24-18(26)16-11-13-10-14(20(2,3)4)8-9-15(13)28-16/h11-12,14H,8-10H2,1-7H3,(H,22,27)(H,23,25)(H,24,26)/t12-,14+/m0/s1
InChIKeyHURYMDXXXRVWBN-GXTWGEPZSA-N
MW407.58 g/mol
LogP3.21
Rot. Bonds3

About N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 30689405) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
PubChem CID30689405
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC NameN-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C21H33N3O3S/c1-12(22-19(27)21(5,6)7)17(25)23-24-18(26)16-11-13-10-14(20(2,3)4)8-9-15(13)28-16/h11-12,14H,8-10H2,1-7H3,(H,22,27)(H,23,25)(H,24,26)/t12-,14+/m0/s1
InChIKeyHURYMDXXXRVWBN-GXTWGEPZSA-N
XLogP3.21
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

[(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
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
5-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)methylamino]-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 86878324
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652335
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60590111
(5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97233486

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (CID 30689405) is N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is C[C@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2.
What is the InChIKey of N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is HURYMDXXXRVWBN-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-12(22-19(27)21(5,6)7)17(25)23-24-18(26)16-11-13-10-14(20(2,3)4)8-9-15(13)28-16/h11-12,14H,8-10H2,1-7H3,(H,22,27)(H,23,25)(H,24,26)/t12-,14+/m0/s1.
What are the key properties of N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 407.58 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 30689405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).