4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde

C17H16N2OS — CID 143557489

IUPAC4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde
SMILES[H]/N=C/c1cc(C=O)cc(-c2cc(/C=C\C=C)c(C)s2)c1N
InChIInChI=1S/C17H16N2OS/c1-3-4-5-13-8-16(21-11(13)2)15-7-12(10-20)6-14(9-18)17(15)19/h3-10,18H,1,19H2,2H3/b5-4-,18-9+
InChIKeyQXNAROZPGKIYJG-HERNGZKJSA-N
MW296.40 g/mol
LogP4.32
Rot. Bonds5

About 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde

4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde (PubChem CID 143557489) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde.

Molecular Properties

Compound Name4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde
PubChem CID143557489
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde
SMILES[H]/N=C/c1cc(C=O)cc(-c2cc(/C=C\C=C)c(C)s2)c1N
InChIInChI=1S/C17H16N2OS/c1-3-4-5-13-8-16(21-11(13)2)15-7-12(10-20)6-14(9-18)17(15)19/h3-10,18H,1,19H2,2H3/b5-4-,18-9+
InChIKeyQXNAROZPGKIYJG-HERNGZKJSA-N
XLogP4.32
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde?
The IUPAC name of 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde (CID 143557489) is 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde.
What is the SMILES notation for 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde?
The canonical SMILES for 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde is [H]/N=C/c1cc(C=O)cc(-c2cc(/C=C\C=C)c(C)s2)c1N.
What is the InChIKey of 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde?
The InChIKey is QXNAROZPGKIYJG-HERNGZKJSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-3-4-5-13-8-16(21-11(13)2)15-7-12(10-20)6-14(9-18)17(15)19/h3-10,18H,1,19H2,2H3/b5-4-,18-9+.
What are the key properties of 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde?
4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde has a molecular weight of 296.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-yl]-5-methanimidoylbenzaldehyde is sourced from PubChem (CID 143557489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).