ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate

C18H20N2O7S — CID 2191420

IUPACethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC
InChIInChI=1S/C18H20N2O7S/c1-3-26-15(21)10-28-7-6-27-13-5-4-11(9-14(13)25-2)8-12-16(22)19-18(24)20-17(12)23/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,19,20,22,23,24)
InChIKeyOXNFLBPOLNQSIT-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.12
Rot. Bonds9

About ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate

ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate (PubChem CID 2191420) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate
PubChem CID2191420
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Nameethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC
InChIInChI=1S/C18H20N2O7S/c1-3-26-15(21)10-28-7-6-27-13-5-4-11(9-14(13)25-2)8-12-16(22)19-18(24)20-17(12)23/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,19,20,22,23,24)
InChIKeyOXNFLBPOLNQSIT-UHFFFAOYSA-N
XLogP1.12
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate 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 ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate?
The IUPAC name of ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate (CID 2191420) is ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate is CCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC.
What is the InChIKey of ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate?
The InChIKey is OXNFLBPOLNQSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-3-26-15(21)10-28-7-6-27-13-5-4-11(9-14(13)25-2)8-12-16(22)19-18(24)20-17(12)23/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,19,20,22,23,24).
What are the key properties of ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate?
ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate has a molecular weight of 408.43 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]ethylsulfanyl]acetate is sourced from PubChem (CID 2191420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).