(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide

C19H21FN4O4S3 — CID 135954327

About (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide

(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide (PubChem CID 135954327) has the molecular formula C19H21FN4O4S3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
• PubChem CID: 135954327
• Molecular Formula: C19H21FN4O4S3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.07
• IUPAC Name: (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
• SMILES: CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C19H21FN4O4S3/c1-24(11-16-21-13-8-10-30-17(13)18(25)22-16)19(26)14(7-9-29-2)23-31(27,28)15-6-4-3-5-12(15)20/h3-6,8,10,14,23H,7,9,11H2,1-2H3,(H,21,22,25)/t14-/m0/s1
• InChIKey: KZCUBKRYFLUMPX-AWEZNQCLSA-N
• XLogP: 2.18
• TPSA: 112.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide?

The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide (CID 135954327) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide.

What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide?

The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide is CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide?

The InChIKey is KZCUBKRYFLUMPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21FN4O4S3/c1-24(11-16-21-13-8-10-30-17(13)18(25)22-16)19(26)14(7-9-29-2)23-31(27,28)15-6-4-3-5-12(15)20/h3-6,8,10,14,23H,7,9,11H2,1-2H3,(H,21,22,25)/t14-/m0/s1.

What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide?

(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide has a molecular weight of 484.60 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide is sourced from PubChem (CID 135954327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).