2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C19H18N4O2S — CID 1232559

IUPAC2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H18N4O2S/c1-10-7-12(8-15-17(24)22-19(25)21-15)11(2)23(10)18-14(9-20)13-5-3-4-6-16(13)26-18/h7-8H,3-6H2,1-2H3,(H2,21,22,24,25)/b15-8+
InChIKeyVOIAOIUCLHQIEE-OVCLIPMQSA-N
MW366.45 g/mol
LogP3.09
Rot. Bonds2

About 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 1232559) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID1232559
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H18N4O2S/c1-10-7-12(8-15-17(24)22-19(25)21-15)11(2)23(10)18-14(9-20)13-5-3-4-6-16(13)26-18/h7-8H,3-6H2,1-2H3,(H2,21,22,24,25)/b15-8+
InChIKeyVOIAOIUCLHQIEE-OVCLIPMQSA-N
XLogP3.09
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 1232559) is 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2.
What is the InChIKey of 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is VOIAOIUCLHQIEE-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-10-7-12(8-15-17(24)22-19(25)21-15)11(2)23(10)18-14(9-20)13-5-3-4-6-16(13)26-18/h7-8H,3-6H2,1-2H3,(H2,21,22,24,25)/b15-8+.
What are the key properties of 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 366.45 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 1232559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).