ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate

C17H19N5O4S3 — CID 55671302

About ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate

ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate (PubChem CID 55671302) has the molecular formula C17H19N5O4S3 and a molecular weight of 453.57 g/mol. Its IUPAC name is ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate
• PubChem CID: 55671302
• Molecular Formula: C17H19N5O4S3
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.06
• IUPAC Name: ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate
• SMILES: CCOC(=O)c1nnsc1NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
• InChI: InChI=1S/C17H19N5O4S3/c1-5-26-17(25)12-16(29-22-21-12)20-13(23)9(4)27-6-10-18-14(24)11-7(2)8(3)28-15(11)19-10/h9H,5-6H2,1-4H3,(H,20,23)(H,18,19,24)
• InChIKey: BZLBXJWZNFWIFN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate?

The IUPAC name of ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate (CID 55671302) is ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate?

The canonical SMILES for ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1.

What is the InChIKey of ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate?

The InChIKey is BZLBXJWZNFWIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S3/c1-5-26-17(25)12-16(29-22-21-12)20-13(23)9(4)27-6-10-18-14(24)11-7(2)8(3)28-15(11)19-10/h9H,5-6H2,1-4H3,(H,20,23)(H,18,19,24).

What are the key properties of ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate?

ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55671302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).