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

C19H21N5O2S4 — CID 4784761

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

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 4784761) has the molecular formula C19H21N5O2S4 and a molecular weight of 479.68 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 4784761
• Molecular Formula: C19H21N5O2S4
• Molecular Weight: 479.68 g/mol
• Exact Mass: 479.06
• IUPAC Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
• SMILES: C=CCSc1nnc(NC(=O)C(C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1
• InChI: InChI=1S/C19H21N5O2S4/c1-3-8-27-19-24-23-18(30-19)22-15(25)10(2)28-9-13-20-16(26)14-11-6-4-5-7-12(11)29-17(14)21-13/h3,10H,1,4-9H2,2H3,(H,20,21,26)(H,22,23,25)
• InChIKey: YMLIQWJLZASIQC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.68
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 4784761) is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

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

The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is C=CCSc1nnc(NC(=O)C(C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1.

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

The InChIKey is YMLIQWJLZASIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S4/c1-3-8-27-19-24-23-18(30-19)22-15(25)10(2)28-9-13-20-16(26)14-11-6-4-5-7-12(11)29-17(14)21-13/h3,10H,1,4-9H2,2H3,(H,20,21,26)(H,22,23,25).

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

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 479.68 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 4784761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).