3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H16N4O2S2 — CID 161146427

IUPAC3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2sc3c(c12)CCCC3.O=c1[nH]cnc2sc3ccccc3c12
InChIInChI=1S/C10H10N2OS.C10H6N2OS/c2*13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13);1-5H,(H,11,12,13)
InChIKeyUOCOJQJEUHGGGQ-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.00
Rot. Bonds

About 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 161146427) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID161146427
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC Name3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2sc3c(c12)CCCC3.O=c1[nH]cnc2sc3ccccc3c12
InChIInChI=1S/C10H10N2OS.C10H6N2OS/c2*13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13);1-5H,(H,11,12,13)
InChIKeyUOCOJQJEUHGGGQ-UHFFFAOYSA-N
XLogP4.00
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

12-benzyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2811300
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135964434
3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176509121
(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 712504
7-ethyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2928982
5-[(E)-2-naphthalen-1-ylethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 22830092
7,8-dihydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 67498830
4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3153385
6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2918431
methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 135756692
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
CID 1179008

Frequently Asked Questions

What is the IUPAC name of 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 161146427) is 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2sc3c(c12)CCCC3.O=c1[nH]cnc2sc3ccccc3c12.
What is the InChIKey of 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UOCOJQJEUHGGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS.C10H6N2OS/c2*13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13);1-5H,(H,11,12,13).
What are the key properties of 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 4.00, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 161146427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).