3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide

C21H19N3O3S — CID 143409460

IUPAC3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(/C=N/c3ncccc3S)c2)cc1OC
InChIInChI=1S/C21H19N3O3S/c1-26-17-9-8-15(12-18(17)27-2)21(25)24-16-6-3-5-14(11-16)13-23-20-19(28)7-4-10-22-20/h3-13,28H,1-2H3,(H,24,25)/b23-13+
InChIKeyXJMIXQCWAPDSAJ-YDZHTSKRSA-N
MW393.47 g/mol
LogP4.39
Rot. Bonds6

About 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide

3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide (PubChem CID 143409460) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide
PubChem CID143409460
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(/C=N/c3ncccc3S)c2)cc1OC
InChIInChI=1S/C21H19N3O3S/c1-26-17-9-8-15(12-18(17)27-2)21(25)24-16-6-3-5-14(11-16)13-23-20-19(28)7-4-10-22-20/h3-13,28H,1-2H3,(H,24,25)/b23-13+
InChIKeyXJMIXQCWAPDSAJ-YDZHTSKRSA-N
XLogP4.39
TPSA72.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
N-[(E)-[3-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116
N-[3-[(3-ethoxy-4-methoxybenzoyl)amino]phenyl]pyridine-4-carboxamide
CID 39676955
3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 171135912
3,4-dimethoxy-N'-[3-(pyrimidin-2-ylamino)benzoyl]benzohydrazide
CID 31890706
N-(4-formylphenyl)-3,4-dimethoxybenzamide
CID 106912264
3-methoxy-N-(3-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)benzamide
CID 59673404
N-(3,4-dimethoxyphenyl)-2-methoxypyridine-3-carboxamide
CID 84580737
3,4-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776412
3,4-dimethoxy-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 6910508
4-(2-amino-2-oxoethoxy)-N-(3-chlorophenyl)-3-methoxybenzamide
CID 9072187
N-[3-(1,2-dihydro-[1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 143480165

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide (CID 143409460) is 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(/C=N/c3ncccc3S)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide?
The InChIKey is XJMIXQCWAPDSAJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-26-17-9-8-15(12-18(17)27-2)21(25)24-16-6-3-5-14(11-16)13-23-20-19(28)7-4-10-22-20/h3-13,28H,1-2H3,(H,24,25)/b23-13+.
What are the key properties of 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide?
3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide has a molecular weight of 393.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-[(E)-(3-sulfanyl-2-pyridinyl)iminomethyl]phenyl]benzamide is sourced from PubChem (CID 143409460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).