methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

C22H23N3O4S — CID 1018594

IUPACmethyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c(C)c1
InChIInChI=1S/C22H23N3O4S/c1-12-9-15(21(28)29-6)7-8-18(12)25-13(2)10-16(14(25)3)11-17-19(26)23(4)22(30)24(5)20(17)27/h7-11H,1-6H3
InChIKeyWBPKFJVMESQLIW-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.79
Rot. Bonds3

About methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (PubChem CID 1018594) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
PubChem CID1018594
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c(C)c1
InChIInChI=1S/C22H23N3O4S/c1-12-9-15(21(28)29-6)7-8-18(12)25-13(2)10-16(14(25)3)11-17-19(26)23(4)22(30)24(5)20(17)27/h7-11H,1-6H3
InChIKeyWBPKFJVMESQLIW-UHFFFAOYSA-N
XLogP2.79
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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'}

Analyze methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate with MolForge

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Related Compounds

methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate
CID 124533053
methyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1363363
methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 124533594
methyl 4-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 1342385
methyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126007209
methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 999715
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018583
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068168
methyl 4-[3-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126140885
4-[3-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 2172384
methyl 4-[3-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 137138985
methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533038

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (CID 1018594) is methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c(C)c1.
What is the InChIKey of methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The InChIKey is WBPKFJVMESQLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-12-9-15(21(28)29-6)7-8-18(12)25-13(2)10-16(14(25)3)11-17-19(26)23(4)22(30)24(5)20(17)27/h7-11H,1-6H3.
What are the key properties of methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate has a molecular weight of 425.51 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 1018594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).