N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C16H22N2O4S2 — CID 55415997

IUPACN'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)C1CCS(=O)(=O)C1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C16H22N2O4S2/c19-15(12-7-8-24(21,22)10-12)17-18-16(20)14-9-11-5-3-1-2-4-6-13(11)23-14/h9,12H,1-8,10H2,(H,17,19)(H,18,20)
InChIKeyUSMQEKNSKCGOQA-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.60
Rot. Bonds2

About N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 55415997) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID55415997
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC NameN'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)C1CCS(=O)(=O)C1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C16H22N2O4S2/c19-15(12-7-8-24(21,22)10-12)17-18-16(20)14-9-11-5-3-1-2-4-6-13(11)23-14/h9,12H,1-8,10H2,(H,17,19)(H,18,20)
InChIKeyUSMQEKNSKCGOQA-UHFFFAOYSA-N
XLogP1.60
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.60
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

(5R)-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9083212
N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27710092
(3R)-1-cyclopropyl-N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51932924
(3S)-1-cyclopropyl-N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51932925
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
CID 26040079
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 24644257
N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide
CID 56809273
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 40819551
N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78910762

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 55415997) is N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is O=C(NNC(=O)C1CCS(=O)(=O)C1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is USMQEKNSKCGOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c19-15(12-7-8-24(21,22)10-12)17-18-16(20)14-9-11-5-3-1-2-4-6-13(11)23-14/h9,12H,1-8,10H2,(H,17,19)(H,18,20).
What are the key properties of N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 370.50 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 55415997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).