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

C12H11N6OS- — CID 7263523

IUPAC3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1nnn[n-]1)CCCC3
InChIInChI=1S/C12H11N6OS/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/q-1
InChIKeySTWNFVIIMBSZRP-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.53
Rot. Bonds2

About 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

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 (PubChem CID 7263523) has the molecular formula C12H11N6OS- and a molecular weight of 287.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7263523
Molecular FormulaC12H11N6OS-
Molecular Weight287.33 g/mol
Exact Mass287.07
IUPAC Name3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1nnn[n-]1)CCCC3
InChIInChI=1S/C12H11N6OS/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/q-1
InChIKeySTWNFVIIMBSZRP-UHFFFAOYSA-N
XLogP0.53
TPSA87.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c3c(sc2ncn1Cc1nnn[n-]1)CCCC3.
What is the InChIKey of 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?
The InChIKey is STWNFVIIMBSZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N6OS/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/q-1.
What are the key properties of 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?
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 has a molecular weight of 287.33 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7263523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).