N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide

C20H20N4O2S — CID 40792333

IUPACN'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)c3cn[nH]c3-c3ccccc3)cc2C1
InChIInChI=1S/C20H20N4O2S/c1-12-7-8-16-14(9-12)10-17(27-16)20(26)24-23-19(25)15-11-21-22-18(15)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)/t12-/m1/s1
InChIKeyREDAGKGITIMJDP-GFCCVEGCSA-N
MW380.47 g/mol
LogP3.34
Rot. Bonds3

About N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide

N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide (PubChem CID 40792333) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide
PubChem CID40792333
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)c3cn[nH]c3-c3ccccc3)cc2C1
InChIInChI=1S/C20H20N4O2S/c1-12-7-8-16-14(9-12)10-17(27-16)20(26)24-23-19(25)15-11-21-22-18(15)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)/t12-/m1/s1
InChIKeyREDAGKGITIMJDP-GFCCVEGCSA-N
XLogP3.34
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
2-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 55348325
5-methyl-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46594124
5-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 51176837
(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2499128
(5R)-5-methyl-N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090699
1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 55506674
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
(5S)-N-(3,3-diphenylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935569
1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 9278230
1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 87008792

Frequently Asked Questions

What is the IUPAC name of N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide?
The IUPAC name of N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide (CID 40792333) is N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide?
The canonical SMILES for N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide is C[C@@H]1CCc2sc(C(=O)NNC(=O)c3cn[nH]c3-c3ccccc3)cc2C1.
What is the InChIKey of N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide?
The InChIKey is REDAGKGITIMJDP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-12-7-8-16-14(9-12)10-17(27-16)20(26)24-23-19(25)15-11-21-22-18(15)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)/t12-/m1/s1.
What are the key properties of N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide?
N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide has a molecular weight of 380.47 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide is sourced from PubChem (CID 40792333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).