3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one

C21H27N3O3S2 — CID 60586198

About 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one

3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one (PubChem CID 60586198) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one
• PubChem CID: 60586198
• Molecular Formula: C21H27N3O3S2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.15
• IUPAC Name: 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OCCN1CCCSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3
• InChI: InChI=1S/C21H27N3O3S2/c25-19-17-15-8-3-4-9-16(15)29-18(17)22-20(24(19)14-6-1-2-7-14)28-13-5-10-23-11-12-27-21(23)26/h14H,1-13H2
• InChIKey: AZXXNNVJFGGWKR-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 64.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
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 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one (CID 60586198) is 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one is O=C1OCCN1CCCSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3.

What is the InChIKey of 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one?

The InChIKey is AZXXNNVJFGGWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c25-19-17-15-8-3-4-9-16(15)29-18(17)22-20(24(19)14-6-1-2-7-14)28-13-5-10-23-11-12-27-21(23)26/h14H,1-13H2.

What are the key properties of 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one?

3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one has a molecular weight of 433.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 60586198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).