4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C18H20N4OS — CID 39834258

IUPAC4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC[C@@H](Cc1cnccn1)n1cnc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C18H20N4OS/c1-12(9-13-10-19-7-8-20-13)22-11-21-17-16(18(22)23)14-5-3-2-4-6-15(14)24-17/h7-8,10-12H,2-6,9H2,1H3/t12-/m0/s1
InChIKeySBERSBKGAOMATH-LBPRGKRZSA-N
MW340.45 g/mol
LogP3.32
Rot. Bonds3

About 4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 39834258) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID39834258
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC[C@@H](Cc1cnccn1)n1cnc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C18H20N4OS/c1-12(9-13-10-19-7-8-20-13)22-11-21-17-16(18(22)23)14-5-3-2-4-6-15(14)24-17/h7-8,10-12H,2-6,9H2,1H3/t12-/m0/s1
InChIKeySBERSBKGAOMATH-LBPRGKRZSA-N
XLogP3.32
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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4-[(3-methylpyrazin-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 146137280
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20999033
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39771081
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 4162700
2-methoxyethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 3650284
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanoate
CID 4162810
4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 829610
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 1412625

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 39834258) is 4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-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-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is C[C@@H](Cc1cnccn1)n1cnc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is SBERSBKGAOMATH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-12(9-13-10-19-7-8-20-13)22-11-21-17-16(18(22)23)14-5-3-2-4-6-15(14)24-17/h7-8,10-12H,2-6,9H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 340.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-pyrazin-2-ylpropan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 39834258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).