N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C19H27N3O2S2 — CID 42989627

About N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 42989627) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 42989627
• Molecular Formula: C19H27N3O2S2
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.15
• IUPAC Name: N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: CCC(C)(C)NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C19H27N3O2S2/c1-4-19(2,3)22-15(23)9-10-25-11-14-20-17(24)16-12-7-5-6-8-13(12)26-18(16)21-14/h4-11H2,1-3H3,(H,22,23)(H,20,21,24)
• InChIKey: JFFCYNOGAHNGBT-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The IUPAC name of N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 42989627) is N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is CCC(C)(C)NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

What is the InChIKey of N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The InChIKey is JFFCYNOGAHNGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-4-19(2,3)22-15(23)9-10-25-11-14-20-17(24)16-12-7-5-6-8-13(12)26-18(16)21-14/h4-11H2,1-3H3,(H,22,23)(H,20,21,24).

What are the key properties of N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 393.58 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylbutan-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 42989627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).