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

C24H29N5O2S2 — CID 55493822

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

2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 55493822) has the molecular formula C24H29N5O2S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 55493822
• Molecular Formula: C24H29N5O2S2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCN(Cc2cccnc2)CC1
• InChI: InChI=1S/C24H29N5O2S2/c30-21(29-11-9-28(10-12-29)15-17-4-3-8-25-14-17)7-13-32-16-20-26-23(31)22-18-5-1-2-6-19(18)33-24(22)27-20/h3-4,8,14H,1-2,5-7,9-13,15-16H2,(H,26,27,31)
• InChIKey: QDIXGBPMLXWICP-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 55493822) is 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCN(Cc2cccnc2)CC1.

What is the InChIKey of 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is QDIXGBPMLXWICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S2/c30-21(29-11-9-28(10-12-29)15-17-4-3-8-25-14-17)7-13-32-16-20-26-23(31)22-18-5-1-2-6-19(18)33-24(22)27-20/h3-4,8,14H,1-2,5-7,9-13,15-16H2,(H,26,27,31).

What are the key properties of 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 483.66 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55493822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).