[5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate

C25H31NO3S — CID 123828799

IUPAC[5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(N(CCCC)CCCC)ccc1C=Cc1ccc(C=O)s1
InChIInChI=1S/C25H31NO3S/c1-5-7-15-26(16-8-6-2)21-11-9-20(24(17-21)29-25(28)19(3)4)10-12-22-13-14-23(18-27)30-22/h9-14,17-18H,3,5-8,15-16H2,1-2,4H3
InChIKeyWREBYUUFMWNGJV-UHFFFAOYSA-N
MW425.59 g/mol
LogP6.62
Rot. Bonds12

About [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate

[5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 123828799) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate
PubChem CID123828799
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Name[5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(N(CCCC)CCCC)ccc1C=Cc1ccc(C=O)s1
InChIInChI=1S/C25H31NO3S/c1-5-7-15-26(16-8-6-2)21-11-9-20(24(17-21)29-25(28)19(3)4)10-12-22-13-14-23(18-27)30-22/h9-14,17-18H,3,5-8,15-16H2,1-2,4H3
InChIKeyWREBYUUFMWNGJV-UHFFFAOYSA-N
XLogP6.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate 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 [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate (CID 123828799) is [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(N(CCCC)CCCC)ccc1C=Cc1ccc(C=O)s1.
What is the InChIKey of [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is WREBYUUFMWNGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-5-7-15-26(16-8-6-2)21-11-9-20(24(17-21)29-25(28)19(3)4)10-12-22-13-14-23(18-27)30-22/h9-14,17-18H,3,5-8,15-16H2,1-2,4H3.
What are the key properties of [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate?
[5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 425.59 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123828799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).