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

C21H14Cl2N4O2S — CID 4119566

IUPAC3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H14Cl2N4O2S/c22-18-14-6-2-4-8-16(14)30-19(18)21(29)24-11-17(28)27-25-10-13-9-12-5-1-3-7-15(12)26-20(13)23/h1-10H,11H2,(H,24,29)(H,27,28)
InChIKeyFAETUZAPTVAHRQ-UHFFFAOYSA-N
MW457.34 g/mol
LogP4.64
Rot. Bonds5

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

3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 4119566) has the molecular formula C21H14Cl2N4O2S and a molecular weight of 457.34 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID4119566
Molecular FormulaC21H14Cl2N4O2S
Molecular Weight457.34 g/mol
Exact Mass456.02
IUPAC Name3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H14Cl2N4O2S/c22-18-14-6-2-4-8-16(14)30-19(18)21(29)24-11-17(28)27-25-10-13-9-12-5-1-3-7-15(12)26-20(13)23/h1-10H,11H2,(H,24,29)(H,27,28)
InChIKeyFAETUZAPTVAHRQ-UHFFFAOYSA-N
XLogP4.64
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2Z)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]naphthalene-1-carboxamide
CID 6304212
N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 136905655
3-chloro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide
CID 3478183
3-chloro-N-[2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4535802
3-chloro-N-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 6114595
[1-[[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4318962
3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4253445
N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 6897391
N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 51061184
[2-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265286
N-[2-[(2Z)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 6106414
3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 6106404

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 4119566) is 3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1cc2ccccc2nc1Cl.
What is the InChIKey of 3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FAETUZAPTVAHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O2S/c22-18-14-6-2-4-8-16(14)30-19(18)21(29)24-11-17(28)27-25-10-13-9-12-5-1-3-7-15(12)26-20(13)23/h1-10H,11H2,(H,24,29)(H,27,28).
What are the key properties of 3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 457.34 g/mol, XLogP of 4.64, 5 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-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4119566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).