methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate

C22H17N3O4S — CID 1357150

IUPACmethyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C22H17N3O4S/c1-29-19(26)13-24-12-14(16-9-5-6-10-18(16)24)11-17-20(27)23-22(30)25(21(17)28)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,27,30)
InChIKeyHWQNNSWVSQPUFR-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.65
Rot. Bonds4

About methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate

methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate (PubChem CID 1357150) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
PubChem CID1357150
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Namemethyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C22H17N3O4S/c1-29-19(26)13-24-12-14(16-9-5-6-10-18(16)24)11-17-20(27)23-22(30)25(21(17)28)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,27,30)
InChIKeyHWQNNSWVSQPUFR-UHFFFAOYSA-N
XLogP2.65
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372771
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815
methyl 2-[3-[(E)-[1-(3-chloro-4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 126237831
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3942362
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308
2-[3-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124549382
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789
2-[3-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3143602
ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1341368
methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 44714358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate (CID 1357150) is methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate is COC(=O)Cn1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is HWQNNSWVSQPUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-29-19(26)13-24-12-14(16-9-5-6-10-18(16)24)11-17-20(27)23-22(30)25(21(17)28)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,27,30).
What are the key properties of methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate?
methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 419.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 1357150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).