2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H20N4O2S2 — CID 1265908

IUPAC2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(N2C(=O)[C@@H](C=Nc3sc4c(c3C#N)CCCC4)C(=O)NC2=S)cc1C
InChIInChI=1S/C22H20N4O2S2/c1-12-7-8-14(9-13(12)2)26-21(28)17(19(27)25-22(26)29)11-24-20-16(10-23)15-5-3-4-6-18(15)30-20/h7-9,11,17H,3-6H2,1-2H3,(H,25,27,29)/t17-/m0/s1
InChIKeyZIZIOMNSYMEOFZ-KRWDZBQOSA-N
MW436.56 g/mol
LogP3.88
Rot. Bonds3

About 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 1265908) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID1265908
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(N2C(=O)[C@@H](C=Nc3sc4c(c3C#N)CCCC4)C(=O)NC2=S)cc1C
InChIInChI=1S/C22H20N4O2S2/c1-12-7-8-14(9-13(12)2)26-21(28)17(19(27)25-22(26)29)11-24-20-16(10-23)15-5-3-4-6-18(15)30-20/h7-9,11,17H,3-6H2,1-2H3,(H,25,27,29)/t17-/m0/s1
InChIKeyZIZIOMNSYMEOFZ-KRWDZBQOSA-N
XLogP3.88
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135628502
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 1050886
2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1104403
2-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 1095590
(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40989658
(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2200485
2-[(4-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5056041
(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 6956073
(5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 137020916
2-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3129636
2-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135579139
[(1R,2R)-2-[[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]cyclohexyl]azanium
CID 7461937

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 1265908) is 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1ccc(N2C(=O)[C@@H](C=Nc3sc4c(c3C#N)CCCC4)C(=O)NC2=S)cc1C.
What is the InChIKey of 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is ZIZIOMNSYMEOFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-12-7-8-14(9-13(12)2)26-21(28)17(19(27)25-22(26)29)11-24-20-16(10-23)15-5-3-4-6-18(15)30-20/h7-9,11,17H,3-6H2,1-2H3,(H,25,27,29)/t17-/m0/s1.
What are the key properties of 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 436.56 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 1265908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).