3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide

C16H17ClN2O2S — CID 923362

IUPAC3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)C1CCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2O2S/c17-13-11-8-4-5-9-12(11)22-14(13)16(21)19-18-15(20)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,18,20)(H,19,21)
InChIKeyYOBOXZPGWKASTJ-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.90
Rot. Bonds2

About 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide

3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 923362) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
PubChem CID923362
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)C1CCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2O2S/c17-13-11-8-4-5-9-12(11)22-14(13)16(21)19-18-15(20)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,18,20)(H,19,21)
InChIKeyYOBOXZPGWKASTJ-UHFFFAOYSA-N
XLogP3.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
CID 2837015
3-chloro-N'-(cyclopropanecarbonyl)-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 26586793
3-chloro-N-cyclopentyloxy-1-benzothiophene-2-carboxamide
CID 83201945
3-chloro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4879741
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide
CID 23904003
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 16553936
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2803219
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4012468

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide (CID 923362) is 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide is O=C(NNC(=O)C1CCCCC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is YOBOXZPGWKASTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c17-13-11-8-4-5-9-12(11)22-14(13)16(21)19-18-15(20)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,18,20)(H,19,21).
What are the key properties of 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 336.84 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 923362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).