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

C15H15N3OS — CID 829610

IUPAC4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3
InChIInChI=1S/C15H15N3OS/c19-15-13-11-6-2-1-3-7-12(11)20-14(13)16-10-18(15)17-8-4-5-9-17/h4-5,8-10H,1-3,6-7H2
InChIKeyJRYQHJSXJVFECR-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.84
Rot. Bonds1

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

4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 829610) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID829610
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3
InChIInChI=1S/C15H15N3OS/c19-15-13-11-6-2-1-3-7-12(11)20-14(13)16-10-18(15)17-8-4-5-9-17/h4-5,8-10H,1-3,6-7H2
InChIKeyJRYQHJSXJVFECR-UHFFFAOYSA-N
XLogP2.84
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-methyl-3-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 706081
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
CID 1179008
4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3153385
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
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20999033
3-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1319812
3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 66553994
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 1162346
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
4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 930327

Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-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-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 829610) is 4-pyrrol-1-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-pyrrol-1-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-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3.
What is the InChIKey of 4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is JRYQHJSXJVFECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-15-13-11-6-2-1-3-7-12(11)20-14(13)16-10-18(15)17-8-4-5-9-17/h4-5,8-10H,1-3,6-7H2.
What are the key properties of 4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
4-pyrrol-1-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 285.37 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-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 829610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).