3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C12H12N6OS — CID 6458152

IUPAC3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1nn[nH]n1)CCCC3
InChIInChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
InChIKeyQSBQXAOOVSQABJ-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.90
Rot. Bonds2

About 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6458152) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6458152
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1nn[nH]n1)CCCC3
InChIInChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
InChIKeyQSBQXAOOVSQABJ-UHFFFAOYSA-N
XLogP0.90
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2,3,6,7,8,9-hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one
CID 733165
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118712330
2-propyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862378
2-butyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862380
2-phenyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862381
2,3-dimethyl-7-(1H-tetrazol-5-yl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 12862382
3-(1,2,3-Triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7263523
2-(1-pyrrolidinylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2427235
3-[(1S)-1-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 172458935
3-(1H-tetrazol-5-ylmethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 6459422
8,9,10,11-tetrahydro-12H-[1]benzothieno[2',3':4,5]pyrimido[1,2-b]tetraazolo[5,1-f]pyridazin-12-one
CID 710970
3-(2H-tetrazol-5-ylmethyl)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137796776

Frequently Asked Questions

What is the IUPAC name of 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6458152) is 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cc1nn[nH]n1)CCCC3.
What is the InChIKey of 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QSBQXAOOVSQABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17).
What are the key properties of 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 288.34 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6458152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).