[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate

C24H21N5O6S2 — CID 98393727

About [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate (PubChem CID 98393727) has the molecular formula C24H21N5O6S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
• PubChem CID: 98393727
• Molecular Formula: C24H21N5O6S2
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.09
• IUPAC Name: [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
• SMILES: Cc1sc2nc([C@H](C)OC(=O)c3ccccc3NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C24H21N5O6S2/c1-11-13(3)36-22-19(11)21(30)27-20(28-22)12(2)35-23(31)15-6-4-5-7-16(15)29-37(33,34)14-8-9-17-18(10-14)26-24(32)25-17/h4-10,12,29H,1-3H3,(H2,25,26,32)(H,27,28,30)/t12-/m0/s1
• InChIKey: OWDDRWOVNLHKDZ-LBPRGKRZSA-N
• XLogP: 3.49
• TPSA: 166.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?

The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate (CID 98393727) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate.

What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?

The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate is Cc1sc2nc([C@H](C)OC(=O)c3ccccc3NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)[nH]c(=O)c2c1C.

What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?

The InChIKey is OWDDRWOVNLHKDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H21N5O6S2/c1-11-13(3)36-22-19(11)21(30)27-20(28-22)12(2)35-23(31)15-6-4-5-7-16(15)29-37(33,34)14-8-9-17-18(10-14)26-24(32)25-17/h4-10,12,29H,1-3H3,(H2,25,26,32)(H,27,28,30)/t12-/m0/s1.

What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate has a molecular weight of 539.60 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 98393727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).