2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide

C20H29N3O3S2 — CID 8809712

About 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 8809712) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
• PubChem CID: 8809712
• Molecular Formula: C20H29N3O3S2
• Molecular Weight: 423.60 g/mol
• Exact Mass: 423.17
• IUPAC Name: 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
• SMILES: CCn1c(SCC(=O)NCCCOC(C)C)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C20H29N3O3S2/c1-4-23-19(25)17-14-8-5-6-9-15(14)28-18(17)22-20(23)27-12-16(24)21-10-7-11-26-13(2)3/h13H,4-12H2,1-3H3,(H,21,24)
• InChIKey: GNXNBRVSZGWDRM-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.60
LogP ≤ 5	3.38
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-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?

The IUPAC name of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide (CID 8809712) is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide.

What is the SMILES notation for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?

The canonical SMILES for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide is CCn1c(SCC(=O)NCCCOC(C)C)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?

The InChIKey is GNXNBRVSZGWDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-4-23-19(25)17-14-8-5-6-9-15(14)28-18(17)22-20(23)27-12-16(24)21-10-7-11-26-13(2)3/h13H,4-12H2,1-3H3,(H,21,24).

What are the key properties of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 423.60 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 8809712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).