3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide

C18H13ClF2N2O3S — CID 9087422

IUPAC3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
SMILESC[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H13ClF2N2O3S/c1-9(26-13-5-3-2-4-12(13)21)17(24)22-23-18(25)16-15(19)11-7-6-10(20)8-14(11)27-16/h2-9H,1H3,(H,22,24)(H,23,25)/t9-/m1/s1
InChIKeyRXXJDBYYJWPGBR-SECBINFHSA-N
MW410.83 g/mol
LogP4.06
Rot. Bonds4

About 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide

3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 9087422) has the molecular formula C18H13ClF2N2O3S and a molecular weight of 410.83 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
PubChem CID9087422
Molecular FormulaC18H13ClF2N2O3S
Molecular Weight410.83 g/mol
Exact Mass410.03
IUPAC Name3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
SMILESC[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H13ClF2N2O3S/c1-9(26-13-5-3-2-4-12(13)21)17(24)22-23-18(25)16-15(19)11-7-6-10(20)8-14(11)27-16/h2-9H,1H3,(H,22,24)(H,23,25)/t9-/m1/s1
InChIKeyRXXJDBYYJWPGBR-SECBINFHSA-N
XLogP4.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide
CID 3432281
3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 4944160
5-chloro-2-fluoro-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 9087475
N'-[2-(2-fluorophenoxy)propanoyl]-3,5-bis(trifluoromethyl)benzohydrazide
CID 43003740
3-chloro-N'-(cyclopropanecarbonyl)-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 26586793
[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino] 2,6-difluorobenzoate
CID 5114852
3-chloro-6-fluoro-N-[3-(1-phenylethoxy)propyl]-1-benzothiophene-2-carboxamide
CID 24678084
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]naphthalene-2-carbohydrazide
CID 7760964
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
5-bromo-2-fluoro-N'-[2-(2-fluorophenoxy)propanoyl]benzohydrazide
CID 43005319

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide (CID 9087422) is 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide is C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is RXXJDBYYJWPGBR-SECBINFHSA-N. The full InChI is InChI=1S/C18H13ClF2N2O3S/c1-9(26-13-5-3-2-4-12(13)21)17(24)22-23-18(25)16-15(19)11-7-6-10(20)8-14(11)27-16/h2-9H,1H3,(H,22,24)(H,23,25)/t9-/m1/s1.
What are the key properties of 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 410.83 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9087422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).