5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile

C20H27N3OS2 — CID 112774293

IUPAC5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile
SMILESCCC(C)n1c(SCCCCC#N)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C20H27N3OS2/c1-3-14(2)23-19(24)17-15-10-6-4-7-11-16(15)26-18(17)22-20(23)25-13-9-5-8-12-21/h14H,3-11,13H2,1-2H3
InChIKeyXURIVGDDXUUAFD-UHFFFAOYSA-N
MW389.59 g/mol
LogP5.48
Rot. Bonds7

About 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile

5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile (PubChem CID 112774293) has the molecular formula C20H27N3OS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile
PubChem CID112774293
Molecular FormulaC20H27N3OS2
Molecular Weight389.59 g/mol
Exact Mass389.16
IUPAC Name5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile
SMILESCCC(C)n1c(SCCCCC#N)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C20H27N3OS2/c1-3-14(2)23-19(24)17-15-10-6-4-7-11-16(15)26-18(17)22-20(23)25-13-9-5-8-12-21/h14H,3-11,13H2,1-2H3
InChIKeyXURIVGDDXUUAFD-UHFFFAOYSA-N
XLogP5.48
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile with MolForge

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Related Compounds

5-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]pentanenitrile
CID 112773782
4-butan-2-yl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 112771165
5-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]pentanenitrile
CID 112780672
4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 9407630
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7168845
3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7897851
ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate
CID 39968441
2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129008
2-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610514
10-(5-hydroxypentylsulfanyl)-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 51102991
2-dodecylsulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 47002356
4-[[(7S)-7-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 7823771

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile?
The IUPAC name of 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile (CID 112774293) is 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile is CCC(C)n1c(SCCCCC#N)nc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile?
The InChIKey is XURIVGDDXUUAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2/c1-3-14(2)23-19(24)17-15-10-6-4-7-11-16(15)26-18(17)22-20(23)25-13-9-5-8-12-21/h14H,3-11,13H2,1-2H3.
What are the key properties of 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile?
5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile has a molecular weight of 389.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 112774293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).