(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C19H28N2O4S2 — CID 9426780

IUPAC(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)NNC(=O)C[C@H]3CCS(=O)(=O)C3)cc2C1
InChIInChI=1S/C19H28N2O4S2/c1-19(2,3)14-4-5-15-13(9-14)10-16(26-15)18(23)21-20-17(22)8-12-6-7-27(24,25)11-12/h10,12,14H,4-9,11H2,1-3H3,(H,20,22)(H,21,23)/t12-,14-/m1/s1
InChIKeyFWXLJEFEFZMJMU-TZMCWYRMSA-N
MW412.58 g/mol
LogP2.48
Rot. Bonds3

About (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 9426780) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID9426780
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Name(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC(C)(C)[C@@H]1CCc2sc(C(=O)NNC(=O)C[C@H]3CCS(=O)(=O)C3)cc2C1
InChIInChI=1S/C19H28N2O4S2/c1-19(2,3)14-4-5-15-13(9-14)10-16(26-15)18(23)21-20-17(22)8-12-6-7-27(24,25)11-12/h10,12,14H,4-9,11H2,1-3H3,(H,20,22)(H,21,23)/t12-,14-/m1/s1
InChIKeyFWXLJEFEFZMJMU-TZMCWYRMSA-N
XLogP2.48
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
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
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 24553795
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
5-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]thiophene-2-carbohydrazide
CID 9154758
(5S)-5-tert-butyl-N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 8622479
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
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
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
[(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-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825

Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 9426780) is (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC(C)(C)[C@@H]1CCc2sc(C(=O)NNC(=O)C[C@H]3CCS(=O)(=O)C3)cc2C1.
What is the InChIKey of (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is FWXLJEFEFZMJMU-TZMCWYRMSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-19(2,3)14-4-5-15-13(9-14)10-16(26-15)18(23)21-20-17(22)8-12-6-7-27(24,25)11-12/h10,12,14H,4-9,11H2,1-3H3,(H,20,22)(H,21,23)/t12-,14-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 412.58 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9426780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).