4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide

C17H18BrN5O3S2 — CID 46655890

About 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 46655890) has the molecular formula C17H18BrN5O3S2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

• Compound Name: 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide
• PubChem CID: 46655890
• Molecular Formula: C17H18BrN5O3S2
• Molecular Weight: 484.40 g/mol
• Exact Mass: 483.00
• IUPAC Name: 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide
• SMILES: Cc1sc2nc(CSC(C)C(=O)NNC(=O)c3cc(Br)c[nH]3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C17H18BrN5O3S2/c1-7-8(2)28-17-13(7)16(26)20-12(21-17)6-27-9(3)14(24)22-23-15(25)11-4-10(18)5-19-11/h4-5,9,19H,6H2,1-3H3,(H,22,24)(H,23,25)(H,20,21,26)
• InChIKey: IJDASVZXUUJGMF-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 119.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.40
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide?

The IUPAC name of 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide (CID 46655890) is 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide.

What is the SMILES notation for 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide?

The canonical SMILES for 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide is Cc1sc2nc(CSC(C)C(=O)NNC(=O)c3cc(Br)c[nH]3)[nH]c(=O)c2c1C.

What is the InChIKey of 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide?

The InChIKey is IJDASVZXUUJGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3S2/c1-7-8(2)28-17-13(7)16(26)20-12(21-17)6-27-9(3)14(24)22-23-15(25)11-4-10(18)5-19-11/h4-5,9,19H,6H2,1-3H3,(H,22,24)(H,23,25)(H,20,21,26).

What are the key properties of 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide?

4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 484.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 46655890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).