N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide

C18H24N4O2S — CID 9426782

IUPACN'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)cn1
InChIInChI=1S/C18H24N4O2S/c1-18(2,3)13-5-6-14-11(7-13)8-15(25-14)17(24)21-20-16(23)12-9-19-22(4)10-12/h8-10,13H,5-7H2,1-4H3,(H,20,23)(H,21,24)/t13-/m1/s1
InChIKeyDFWBCIVSMMFMKV-CYBMUJFWSA-N
MW360.48 g/mol
LogP2.71
Rot. Bonds2

About N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide

N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide (PubChem CID 9426782) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
PubChem CID9426782
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)cn1
InChIInChI=1S/C18H24N4O2S/c1-18(2,3)13-5-6-14-11(7-13)8-15(25-14)17(24)21-20-16(23)12-9-19-22(4)10-12/h8-10,13H,5-7H2,1-4H3,(H,20,23)(H,21,24)/t13-/m1/s1
InChIKeyDFWBCIVSMMFMKV-CYBMUJFWSA-N
XLogP2.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.71
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
(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
N'-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 42997982
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
5-tert-butyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60614914
5-tert-butyl-N-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3493825
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide
CID 51565330
(5R)-5-tert-butyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9426780
(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
5-tert-butyl-N-(3-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43016715
N-[2-[2-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 24553795

Frequently Asked Questions

What is the IUPAC name of N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide?
The IUPAC name of N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide (CID 9426782) is N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide.
What is the SMILES notation for N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide?
The canonical SMILES for N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide is Cn1cc(C(=O)NNC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)cn1.
What is the InChIKey of N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide?
The InChIKey is DFWBCIVSMMFMKV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-18(2,3)13-5-6-14-11(7-13)8-15(25-14)17(24)21-20-16(23)12-9-19-22(4)10-12/h8-10,13H,5-7H2,1-4H3,(H,20,23)(H,21,24)/t13-/m1/s1.
What are the key properties of N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide?
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide has a molecular weight of 360.48 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide is sourced from PubChem (CID 9426782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).