N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C20H30N4O3S2 — CID 86934770

IUPACN'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C20H30N4O3S2/c1-13-18(14(2)24(22-13)20(3,4)5)29(26,27)23-21-19(25)17-12-15-10-8-6-7-9-11-16(15)28-17/h12,23H,6-11H2,1-5H3,(H,21,25)
InChIKeyMLJQHHUEIRIAPT-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.60
Rot. Bonds4

About N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 86934770) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID86934770
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC NameN'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C20H30N4O3S2/c1-13-18(14(2)24(22-13)20(3,4)5)29(26,27)23-21-19(25)17-12-15-10-8-6-7-9-11-16(15)28-17/h12,23H,6-11H2,1-5H3,(H,21,25)
InChIKeyMLJQHHUEIRIAPT-UHFFFAOYSA-N
XLogP3.60
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24510084
N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 60585446
N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26968592
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26952094
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
CID 31702422
tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate
CID 71944256
[(2R)-1-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]urea
CID 35431124
N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 30782322
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
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Frequently Asked Questions

What is the IUPAC name of N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 86934770) is N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NNC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is MLJQHHUEIRIAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-13-18(14(2)24(22-13)20(3,4)5)29(26,27)23-21-19(25)17-12-15-10-8-6-7-9-11-16(15)28-17/h12,23H,6-11H2,1-5H3,(H,21,25).
What are the key properties of N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 438.62 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 86934770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).