2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C25H32N2O4S — CID 88988935

IUPAC2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCSCc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C25H32N2O4S/c1-19(2)24(28)30-14-13-26-25(29)31-15-16-32-18-21-7-11-23(12-8-21)22-9-5-20(6-10-22)17-27(3)4/h5-12H,1,13-18H2,2-4H3,(H,26,29)
InChIKeyLOYFQNITFUYMQD-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.49
Rot. Bonds12

About 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 88988935) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID88988935
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCSCc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C25H32N2O4S/c1-19(2)24(28)30-14-13-26-25(29)31-15-16-32-18-21-7-11-23(12-8-21)22-9-5-20(6-10-22)17-27(3)4/h5-12H,1,13-18H2,2-4H3,(H,26,29)
InChIKeyLOYFQNITFUYMQD-UHFFFAOYSA-N
XLogP4.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 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 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 88988935) is 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCSCc1ccc(-c2ccc(CN(C)C)cc2)cc1.
What is the InChIKey of 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is LOYFQNITFUYMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-19(2)24(28)30-14-13-26-25(29)31-15-16-32-18-21-7-11-23(12-8-21)22-9-5-20(6-10-22)17-27(3)4/h5-12H,1,13-18H2,2-4H3,(H,26,29).
What are the key properties of 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 456.61 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88988935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).