dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate

C25H25N3O6S — CID 168567399

IUPACdimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(SC(c2ccccc2)c2nc(OC)cc(OC)n2)cc1)C(=O)OC
InChIInChI=1S/C25H25N3O6S/c1-31-20-15-21(32-2)28-24(27-20)23(16-8-6-5-7-9-16)35-18-12-10-17(11-13-18)26-19(25(30)34-4)14-22(29)33-3/h5-15,23,26H,1-4H3/b19-14+
InChIKeyGCNOUYDRTAHVSB-XMHGGMMESA-N
MW495.56 g/mol
LogP4.02
Rot. Bonds10

About dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate

dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate (PubChem CID 168567399) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate
PubChem CID168567399
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Namedimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(SC(c2ccccc2)c2nc(OC)cc(OC)n2)cc1)C(=O)OC
InChIInChI=1S/C25H25N3O6S/c1-31-20-15-21(32-2)28-24(27-20)23(16-8-6-5-7-9-16)35-18-12-10-17(11-13-18)26-19(25(30)34-4)14-22(29)33-3/h5-15,23,26H,1-4H3/b19-14+
InChIKeyGCNOUYDRTAHVSB-XMHGGMMESA-N
XLogP4.02
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 4689726
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
2-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanyl-4,6-dimethylpyrimidine
CID 4604269
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate
CID 168566177
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704
dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate
CID 168569250
2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid
CID 168569728

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate (CID 168567399) is dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(SC(c2ccccc2)c2nc(OC)cc(OC)n2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate?
The InChIKey is GCNOUYDRTAHVSB-XMHGGMMESA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-31-20-15-21(32-2)28-24(27-20)23(16-8-6-5-7-9-16)35-18-12-10-17(11-13-18)26-19(25(30)34-4)14-22(29)33-3/h5-15,23,26H,1-4H3/b19-14+.
What are the key properties of dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate?
dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate has a molecular weight of 495.56 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]sulfanylanilino]but-2-enedioate is sourced from PubChem (CID 168567399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).