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

C20H26N4OS2 — CID 112771165

IUPAC4-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
SMILESCCC(C)n1c(SCc2cnn(C)c2)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C20H26N4OS2/c1-4-13(2)24-19(25)17-15-8-6-5-7-9-16(15)27-18(17)22-20(24)26-12-14-10-21-23(3)11-14/h10-11,13H,4-9,12H2,1-3H3
InChIKeyLNYSWENAURNTJJ-UHFFFAOYSA-N
MW402.59 g/mol
LogP4.72
Rot. Bonds5

About 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

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 (PubChem CID 112771165) has the molecular formula C20H26N4OS2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID112771165
Molecular FormulaC20H26N4OS2
Molecular Weight402.59 g/mol
Exact Mass402.15
IUPAC Name4-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
SMILESCCC(C)n1c(SCc2cnn(C)c2)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C20H26N4OS2/c1-4-13(2)24-19(25)17-15-8-6-5-7-9-16(15)27-18(17)22-20(24)26-12-14-10-21-23(3)11-14/h10-11,13H,4-9,12H2,1-3H3
InChIKeyLNYSWENAURNTJJ-UHFFFAOYSA-N
XLogP4.72
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
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-[(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
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5018245
3-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1051704
10-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55421324
methyl 4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 3988208
10-[(3-bromophenyl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18229141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)n1c(SCc2cnn(C)c2)nc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 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?
The InChIKey is LNYSWENAURNTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS2/c1-4-13(2)24-19(25)17-15-8-6-5-7-9-16(15)27-18(17)22-20(24)26-12-14-10-21-23(3)11-14/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 402.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 112771165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).