3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide

C19H16ClFN2O4S — CID 24502829

IUPAC3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H16ClFN2O4S/c1-2-26-13-5-3-4-6-14(13)27-10-16(24)22-23-19(25)18-17(20)12-8-7-11(21)9-15(12)28-18/h3-9H,2,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyUFRSJHFZKYRJFQ-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.93
Rot. Bonds6

About 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide

3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide (PubChem CID 24502829) has the molecular formula C19H16ClFN2O4S and a molecular weight of 422.87 g/mol. Its IUPAC name is 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
PubChem CID24502829
Molecular FormulaC19H16ClFN2O4S
Molecular Weight422.87 g/mol
Exact Mass422.05
IUPAC Name3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H16ClFN2O4S/c1-2-26-13-5-3-4-6-14(13)27-10-16(24)22-23-19(25)18-17(20)12-8-7-11(21)9-15(12)28-18/h3-9H,2,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyUFRSJHFZKYRJFQ-UHFFFAOYSA-N
XLogP3.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.93
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

3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 9087422
3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 17356742
2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 71657144
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55890853
3-chloro-N'-(cyclopropanecarbonyl)-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 26586793
2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
CID 71657252
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide
CID 3328338
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
2-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluorobenzohydrazide
CID 36858937

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide (CID 24502829) is 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide is CCOc1ccccc1OCC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide?
The InChIKey is UFRSJHFZKYRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4S/c1-2-26-13-5-3-4-6-14(13)27-10-16(24)22-23-19(25)18-17(20)12-8-7-11(21)9-15(12)28-18/h3-9H,2,10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide has a molecular weight of 422.87 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 24502829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).