3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide

C21H19ClN2O4S — CID 17222484

IUPAC3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1sc2ccccc2c1Cl)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H19ClN2O4S/c22-18-16-5-1-2-6-17(16)29-19(18)21(26)24-23-20(25)13-7-9-14(10-8-13)28-12-15-4-3-11-27-15/h1-2,5-10,15H,3-4,11-12H2,(H,23,25)(H,24,26)
InChIKeyDVBUWXRQORGANH-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.19
Rot. Bonds5

About 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide

3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 17222484) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
PubChem CID17222484
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1sc2ccccc2c1Cl)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H19ClN2O4S/c22-18-16-5-1-2-6-17(16)29-19(18)21(26)24-23-20(25)13-7-9-14(10-8-13)28-12-15-4-3-11-27-15/h1-2,5-10,15H,3-4,11-12H2,(H,23,25)(H,24,26)
InChIKeyDVBUWXRQORGANH-UHFFFAOYSA-N
XLogP4.19
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.19
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

N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
2-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]benzohydrazide
CID 17222475
3-chloro-N'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
3-chloro-N'-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]benzohydrazide
CID 2108807
2-hydroxy-N'-[4-(oxolan-2-ylmethoxy)benzoyl]benzohydrazide
CID 43016979
3-chloro-6-methoxy-N'-[4-(oxan-4-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
CID 56941425
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1H-pyrrole-2-carbohydrazide
CID 78814237
N-naphthalen-1-yl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580238
N'-[2-(1H-indol-3-yl)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide
CID 102603532
N'-(2-naphthalen-2-yloxyacetyl)-4-(oxolan-2-ylmethoxy)benzohydrazide
CID 17222481
N-(2,6-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 54785933

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide (CID 17222484) is 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide is O=C(NNC(=O)c1sc2ccccc2c1Cl)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is DVBUWXRQORGANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c22-18-16-5-1-2-6-17(16)29-19(18)21(26)24-23-20(25)13-7-9-14(10-8-13)28-12-15-4-3-11-27-15/h1-2,5-10,15H,3-4,11-12H2,(H,23,25)(H,24,26).
What are the key properties of 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 430.91 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 17222484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).