4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile

C20H19N3O3S2 — CID 18591479

IUPAC4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
SMILESCSc1cccc(N2C(=O)N(Cc3ccc(C#N)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C20H19N3O3S2/c1-27-17-4-2-3-16(9-17)23-19-13-28(25,26)12-18(19)22(20(23)24)11-15-7-5-14(10-21)6-8-15/h2-9,18-19H,11-13H2,1H3
InChIKeyRPEUDEAISBMSBL-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.89
Rot. Bonds4

About 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile

4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile (PubChem CID 18591479) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
PubChem CID18591479
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile
SMILESCSc1cccc(N2C(=O)N(Cc3ccc(C#N)cc3)C3CS(=O)(=O)CC32)c1
InChIInChI=1S/C20H19N3O3S2/c1-27-17-4-2-3-16(9-17)23-19-13-28(25,26)12-18(19)22(20(23)24)11-15-7-5-14(10-21)6-8-15/h2-9,18-19H,11-13H2,1H3
InChIKeyRPEUDEAISBMSBL-UHFFFAOYSA-N
XLogP2.89
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-methylphenyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 2975356
1-(m-tolyl)-3-(o-tolyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 2947833
1-(3,5-dimethylphenyl)-3-(2-methylphenyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 2976075
1-phenyl-3-(o-tolyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 16269920
1-[(2,4-Difluorophenyl)methyl]-3-(3-methylsulfonylphenyl)imidazolidin-2-one
CID 4675754
1-(2,5-dimethylphenyl)-3-(2-fluorobenzyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 18592700
1-(2,5-dimethylphenyl)-3-ethyltetrahydro-5lambda~6~-thieno[3,4-d]imidazole-2,5,5(1H,3H)-trione
CID 16804806
1-phenyl-3-(4-vinylbenzyl)tetrahydro-5lambda~6~-thieno[3,4-d]imidazole-2,5,5(1H,3H)-trione
CID 22424389
1-(4-fluorophenyl)-3-(m-tolyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 2975307
1-(3-Methylsulfonylphenyl)-3-[(2,4,6-trifluorophenyl)methyl]imidazolidin-2-one
CID 3961621
1-[(4-Fluorophenyl)methyl]-3-(3-methylsulfonylphenyl)imidazolidin-2-one
CID 4675757
1-(4-ethylphenyl)-3-(4-fluorophenyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 4749506

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile (CID 18591479) is 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile is CSc1cccc(N2C(=O)N(Cc3ccc(C#N)cc3)C3CS(=O)(=O)CC32)c1.
What is the InChIKey of 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is RPEUDEAISBMSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-27-17-4-2-3-16(9-17)23-19-13-28(25,26)12-18(19)22(20(23)24)11-15-7-5-14(10-21)6-8-15/h2-9,18-19H,11-13H2,1H3.
What are the key properties of 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile?
4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 413.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylsulfanylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18591479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).