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

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

N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 24542076) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name	N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID	24542076
Molecular Formula	C21H22N4O5S2
Molecular Weight	474.56 g/mol
Exact Mass	474.10
IUPAC Name	N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILES	Cc1sc2nc(CSC(C)C(=O)NNC(=O)C3COc4ccccc4O3)[nH]c(=O)c2c1C
InChI	InChI=1S/C21H22N4O5S2/c1-10-11(2)32-21-17(10)20(28)22-16(23-21)9-31-12(3)18(26)24-25-19(27)15-8-29-13-6-4-5-7-14(13)30-15/h4-7,12,15H,8-9H2,1-3H3,(H,24,26)(H,25,27)(H,22,23,28)
InChIKey	ZMJYMJBPUDKYKS-UHFFFAOYSA-N
XLogP	2.21
TPSA	122.41 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 24542076) is N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

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

The canonical SMILES for N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1sc2nc(CSC(C)C(=O)NNC(=O)C3COc4ccccc4O3)[nH]c(=O)c2c1C.

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

The InChIKey is ZMJYMJBPUDKYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-10-11(2)32-21-17(10)20(28)22-16(23-21)9-31-12(3)18(26)24-25-19(27)15-8-29-13-6-4-5-7-14(13)30-15/h4-7,12,15H,8-9H2,1-3H3,(H,24,26)(H,25,27)(H,22,23,28).

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

N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 474.56 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 24542076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).