N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide

C17H15N3OS — CID 6875100

IUPACN-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESCc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H15N3OS/c1-13-8-11-22-16(13)12-18-19-17(21)14-4-6-15(7-5-14)20-9-2-3-10-20/h2-12H,1H3,(H,19,21)/b18-12+
InChIKeyDICKQDCOOVAMTH-LDADJPATSA-N
MW309.39 g/mol
LogP3.61
Rot. Bonds4

About N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide

N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide (PubChem CID 6875100) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
PubChem CID6875100
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC NameN-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESCc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H15N3OS/c1-13-8-11-22-16(13)12-18-19-17(21)14-4-6-15(7-5-14)20-9-2-3-10-20/h2-12H,1H3,(H,19,21)/b18-12+
InChIKeyDICKQDCOOVAMTH-LDADJPATSA-N
XLogP3.61
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 910531
3-hydroxy-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 6911453
3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3304451
3-(dimethylamino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 5455221
N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 3750911
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883293
3,4,5-triethoxy-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 6031116
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
4-(cyclohexanecarbonylamino)-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 4509773
4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 3431071
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
CID 124854830

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide (CID 6875100) is N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide is Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The InChIKey is DICKQDCOOVAMTH-LDADJPATSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-13-8-11-22-16(13)12-18-19-17(21)14-4-6-15(7-5-14)20-9-2-3-10-20/h2-12H,1H3,(H,19,21)/b18-12+.
What are the key properties of N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide?
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide has a molecular weight of 309.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 6875100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).