4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

C19H19N5OS — CID 2467468

IUPAC4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESO=C1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C19H19N5OS/c25-15-11-24(9-8-21-15)18-16-13-5-1-2-6-14(13)26-19(16)23-17(22-18)12-4-3-7-20-10-12/h3-4,7,10H,1-2,5-6,8-9,11H2,(H,21,25)
InChIKeyMWZLSFBFOCNQAE-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.57
Rot. Bonds2

About 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one (PubChem CID 2467468) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
PubChem CID2467468
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESO=C1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1
InChIInChI=1S/C19H19N5OS/c25-15-11-24(9-8-21-15)18-16-13-5-1-2-6-14(13)26-19(16)23-17(22-18)12-4-3-7-20-10-12/h3-4,7,10H,1-2,5-6,8-9,11H2,(H,21,25)
InChIKeyMWZLSFBFOCNQAE-UHFFFAOYSA-N
XLogP2.57
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The IUPAC name of 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one (CID 2467468) is 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one.
What is the SMILES notation for 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The canonical SMILES for 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one is O=C1CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CCN1.
What is the InChIKey of 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The InChIKey is MWZLSFBFOCNQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c25-15-11-24(9-8-21-15)18-16-13-5-1-2-6-14(13)26-19(16)23-17(22-18)12-4-3-7-20-10-12/h3-4,7,10H,1-2,5-6,8-9,11H2,(H,21,25).
What are the key properties of 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one?
4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one has a molecular weight of 365.46 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one is sourced from PubChem (CID 2467468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).