N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C19H24N2O5S2 — CID 26952094

IUPACN'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCOc1ccc(OC)c(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1
InChIInChI=1S/C19H24N2O5S2/c1-25-14-9-10-15(26-2)18(12-14)28(23,24)21-20-19(22)17-11-13-7-5-3-4-6-8-16(13)27-17/h9-12,21H,3-8H2,1-2H3,(H,20,22)
InChIKeyZFGUCQRUWIPRMZ-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.05
Rot. Bonds6

About N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 26952094) has the molecular formula C19H24N2O5S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID26952094
Molecular FormulaC19H24N2O5S2
Molecular Weight424.54 g/mol
Exact Mass424.11
IUPAC NameN'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCOc1ccc(OC)c(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1
InChIInChI=1S/C19H24N2O5S2/c1-25-14-9-10-15(26-2)18(12-14)28(23,24)21-20-19(22)17-11-13-7-5-3-4-6-8-16(13)27-17/h9-12,21H,3-8H2,1-2H3,(H,20,22)
InChIKeyZFGUCQRUWIPRMZ-UHFFFAOYSA-N
XLogP3.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.05
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-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 2348568
methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
CID 31702422
N'-(3-methoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441649
methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate
CID 51125904
methyl N-[(2,5-dimethoxyphenyl)sulfonylamino]carbamate
CID 8501055
N'-(2,5-dimethoxyphenyl)sulfonylacetohydrazide
CID 8500750
N'-(3,5-dimethoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643157
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 8714146
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-amino-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63257703
N-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24538278

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 26952094) is N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is COc1ccc(OC)c(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1.
What is the InChIKey of N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is ZFGUCQRUWIPRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S2/c1-25-14-9-10-15(26-2)18(12-14)28(23,24)21-20-19(22)17-11-13-7-5-3-4-6-8-16(13)27-17/h9-12,21H,3-8H2,1-2H3,(H,20,22).
What are the key properties of N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 424.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 26952094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).