ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C23H20ClN3O7S3 — CID 4966429

About ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4966429) has the molecular formula C23H20ClN3O7S3 and a molecular weight of 582.08 g/mol. Its IUPAC name is ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 4966429
• Molecular Formula: C23H20ClN3O7S3
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.02
• IUPAC Name: ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(C(C)OC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)s3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H20ClN3O7S3/c1-4-33-23(30)18-11(2)17-20(28)25-19(26-21(17)36-18)12(3)34-22(29)13-7-5-6-8-14(13)27-37(31,32)16-10-9-15(24)35-16/h5-10,12,27H,4H2,1-3H3,(H,25,26,28)
• InChIKey: WIGSMCKYVDEEMB-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 144.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 4966429) is ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)OC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)s3)[nH]c(=O)c2c1C.

What is the InChIKey of ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is WIGSMCKYVDEEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O7S3/c1-4-33-23(30)18-11(2)17-20(28)25-19(26-21(17)36-18)12(3)34-22(29)13-7-5-6-8-14(13)27-37(31,32)16-10-9-15(24)35-16/h5-10,12,27H,4H2,1-3H3,(H,25,26,28).

What are the key properties of ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 582.08 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4966429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).