3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C13H12N4O2S2 — CID 10687172

IUPAC3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1n[nH]c(=S)o1)CCCC3
InChIInChI=1S/C13H12N4O2S2/c18-12-10-7-3-1-2-4-8(7)21-11(10)14-6-17(12)5-9-15-16-13(20)19-9/h6H,1-5H2,(H,16,20)
InChIKeyRVWKPKDOKWGPCP-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.43
Rot. Bonds2

About 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10687172) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID10687172
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1n[nH]c(=S)o1)CCCC3
InChIInChI=1S/C13H12N4O2S2/c18-12-10-7-3-1-2-4-8(7)21-11(10)14-6-17(12)5-9-15-16-13(20)19-9/h6H,1-5H2,(H,16,20)
InChIKeyRVWKPKDOKWGPCP-UHFFFAOYSA-N
XLogP2.43
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 75402578
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
11-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16764800
3-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39340955
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-oxo-2-piperazin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39161643
3-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4179731
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-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875616
3-(carbazol-9-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176509121
4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 112795640

Frequently Asked Questions

What is the IUPAC name of 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10687172) is 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cc1n[nH]c(=S)o1)CCCC3.
What is the InChIKey of 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RVWKPKDOKWGPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c18-12-10-7-3-1-2-4-8(7)21-11(10)14-6-17(12)5-9-15-16-13(20)19-9/h6H,1-5H2,(H,16,20).
What are the key properties of 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 320.40 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10687172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).