3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C27H19ClFN5O2S — CID 4594748

IUPAC3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C27H19ClFN5O2S/c28-24-21-8-4-5-9-22(21)37-26(24)27(36)30-15-23(35)32-31-14-18-16-34(20-6-2-1-3-7-20)33-25(18)17-10-12-19(29)13-11-17/h1-14,16H,15H2,(H,30,36)(H,32,35)
InChIKeyOBRVGEGFYCNDOK-UHFFFAOYSA-N
MW532.00 g/mol
LogP5.43
Rot. Bonds7

About 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 4594748) has the molecular formula C27H19ClFN5O2S and a molecular weight of 532.00 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID4594748
Molecular FormulaC27H19ClFN5O2S
Molecular Weight532.00 g/mol
Exact Mass531.09
IUPAC Name3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C27H19ClFN5O2S/c28-24-21-8-4-5-9-22(21)37-26(24)27(36)30-15-23(35)32-31-14-18-16-34(20-6-2-1-3-7-20)33-25(18)17-10-12-19(29)13-11-17/h1-14,16H,15H2,(H,30,36)(H,32,35)
InChIKeyOBRVGEGFYCNDOK-UHFFFAOYSA-N
XLogP5.43
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 4594748) is 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OBRVGEGFYCNDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN5O2S/c28-24-21-8-4-5-9-22(21)37-26(24)27(36)30-15-23(35)32-31-14-18-16-34(20-6-2-1-3-7-20)33-25(18)17-10-12-19(29)13-11-17/h1-14,16H,15H2,(H,30,36)(H,32,35).
What are the key properties of 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 532.00 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4594748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).