2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

C19H18N4O3S — CID 126001647

IUPAC2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)c(C#N)c1C
InChIInChI=1S/C19H18N4O3S/c1-9-6-13(7-14-16(24)21-19(26)22(5)17(14)25)11(3)23(9)18-15(8-20)10(2)12(4)27-18/h6-7H,1-5H3,(H,21,24,26)/b14-7-
InChIKeyKTOJUGDZKCWFDB-AUWJEWJLSA-N
MW382.45 g/mol
LogP2.74
Rot. Bonds2

About 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (PubChem CID 126001647) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
PubChem CID126001647
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)c(C#N)c1C
InChIInChI=1S/C19H18N4O3S/c1-9-6-13(7-14-16(24)21-19(26)22(5)17(14)25)11(3)23(9)18-15(8-20)10(2)12(4)27-18/h6-7H,1-5H3,(H,21,24,26)/b14-7-
InChIKeyKTOJUGDZKCWFDB-AUWJEWJLSA-N
XLogP2.74
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.74
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'}

Analyze 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile with MolForge

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Related Compounds

2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 1419482
2-[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126200164
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 1341100
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 1339932
2-[[4-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 6280767
2-[[4-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 6535188
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 3719560
N-[4-[2,5-dimethyl-3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenyl]acetamide
CID 1398242
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
(5E)-5-[[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2162023
(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 126009262
4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 1277785

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The IUPAC name of 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (CID 126001647) is 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The canonical SMILES for 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is Cc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)c(C#N)c1C.
What is the InChIKey of 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The InChIKey is KTOJUGDZKCWFDB-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-9-6-13(7-14-16(24)21-19(26)22(5)17(14)25)11(3)23(9)18-15(8-20)10(2)12(4)27-18/h6-7H,1-5H3,(H,21,24,26)/b14-7-.
What are the key properties of 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile has a molecular weight of 382.45 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is sourced from PubChem (CID 126001647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).