4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide

C14H13IN2O2S — CID 3431071

IUPAC4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)NN=Cc2sccc2C)ccc1I
InChIInChI=1S/C14H13IN2O2S/c1-9-5-6-20-13(9)8-16-17-14(18)10-3-4-11(15)12(7-10)19-2/h3-8H,1-2H3,(H,17,18)
InChIKeyRONKWIUCYZJENS-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.43
Rot. Bonds4

About 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide

4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide (PubChem CID 3431071) has the molecular formula C14H13IN2O2S and a molecular weight of 400.24 g/mol. Its IUPAC name is 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
PubChem CID3431071
Molecular FormulaC14H13IN2O2S
Molecular Weight400.24 g/mol
Exact Mass399.97
IUPAC Name4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)NN=Cc2sccc2C)ccc1I
InChIInChI=1S/C14H13IN2O2S/c1-9-5-6-20-13(9)8-16-17-14(18)10-3-4-11(15)12(7-10)19-2/h3-8H,1-2H3,(H,17,18)
InChIKeyRONKWIUCYZJENS-UHFFFAOYSA-N
XLogP3.43
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-triethoxy-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 6031116
3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 910531
3-methoxy-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 6090091
3-hydroxy-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 6911453
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883293
4-(3-methylbutoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 4927369
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 5424776
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5172323
N-[(2,4-dichlorophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5160595
3-(dimethylamino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 5455221
3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3304451
N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide
CID 91991416

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide (CID 3431071) is 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide is COc1cc(C(=O)NN=Cc2sccc2C)ccc1I.
What is the InChIKey of 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide?
The InChIKey is RONKWIUCYZJENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2S/c1-9-5-6-20-13(9)8-16-17-14(18)10-3-4-11(15)12(7-10)19-2/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide?
4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide has a molecular weight of 400.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 3431071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).